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N-{adamantan-1-yl[5-(diphenylphosphanyl)-9,9-dimethylxanthen-4-yl]methyl}-2-methylpropane-2-sulfinamide

N-{adamantan-1-yl[5-(diphenylphosphanyl)-9,9-dimethylxanthen-4-yl]methyl}-2-methylpropane-2-sulfinamide

CAS: 2162939-91-3

Formula: C42H48NO2PS

SMILES: [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(NS(=O)C(C)(C)C)C1=C2OC3=C(C=CC=C3P(C3=CC=CC=C3)C3=CC=CC=C3)C(C)(C)C2=CC=C1

IUPAC: N-[(adamantan-1-yl)[5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]methyl]-2-methylpropane-2-sulfinamide

InChI: InChI=1S/C42H48NO2PS/c1-40(2,3)47(44)43-39(42-25-28-22-29(26-42)24-30(23-28)27-42)33-18-12-19-34-37(33)45-38-35(41(34,4)5)20-13-21-36(38)46(31-14-8-6-9-15-31)32-16-10-7-11-17-32/h6-21,28-30,39,43H,22-27H2,1-5H3

Composition: C (76.22%), H (7.31%), N (2.12%), O (4.83%), P (4.68%), S (4.84%)

Molar Mass: 661.88

Atom Count: 95

Heavy Atom Count: 47

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 2
Exact Mass 661.314337962
Formal Charge 0
FSP3 0.43
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 1
InChIKey DDAVVJQEEHFBRU-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 205.17
Topological Polar Surface Area 38.33
Polarizability 77.51
Ring Count 8
Rotatable Bond Count 7

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