(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole

C36H44NO2P — CID 134572619

IUPAC(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@](C(C)(C)C)[C@@H](CC13CC4CC(CC(C4)C1)C3)N2c1ccccc1
InChIInChI=1S/C36H44NO2P/c1-35(2,3)40-32(23-36-20-24-17-25(21-36)19-26(18-24)22-36)37(27-11-7-6-8-12-27)29-14-9-13-28(34(29)40)33-30(38-4)15-10-16-31(33)39-5/h6-16,24-26,32H,17-23H2,1-5H3/t24?,25?,26?,32-,36?,40+/m0/s1
InChIKeyADIBQEOYGPZBOM-GPGXWKFHSA-N
MW553.73 g/mol
LogP9.36
Rot. Bonds6

About (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole

(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole (PubChem CID 134572619) has the molecular formula C36H44NO2P and a molecular weight of 553.73 g/mol. Its IUPAC name is (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole.

Molecular Properties

Compound Name(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole
PubChem CID134572619
Molecular FormulaC36H44NO2P
Molecular Weight553.73 g/mol
Exact Mass553.31
IUPAC Name(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@](C(C)(C)C)[C@@H](CC13CC4CC(CC(C4)C1)C3)N2c1ccccc1
InChIInChI=1S/C36H44NO2P/c1-35(2,3)40-32(23-36-20-24-17-25(21-36)19-26(18-24)22-36)37(27-11-7-6-8-12-27)29-14-9-13-28(34(29)40)33-30(38-4)15-10-16-31(33)39-5/h6-16,24-26,32H,17-23H2,1-5H3/t24?,25?,26?,32-,36?,40+/m0/s1
InChIKeyADIBQEOYGPZBOM-GPGXWKFHSA-N
XLogP9.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole?
The IUPAC name of (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole (CID 134572619) is (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole.
What is the SMILES notation for (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole?
The canonical SMILES for (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole is COc1cccc(OC)c1-c1cccc2c1[P@](C(C)(C)C)[C@@H](CC13CC4CC(CC(C4)C1)C3)N2c1ccccc1.
What is the InChIKey of (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole?
The InChIKey is ADIBQEOYGPZBOM-GPGXWKFHSA-N. The full InChI is InChI=1S/C36H44NO2P/c1-35(2,3)40-32(23-36-20-24-17-25(21-36)19-26(18-24)22-36)37(27-11-7-6-8-12-27)29-14-9-13-28(34(29)40)33-30(38-4)15-10-16-31(33)39-5/h6-16,24-26,32H,17-23H2,1-5H3/t24?,25?,26?,32-,36?,40+/m0/s1.
What are the key properties of (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole?
(2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole has a molecular weight of 553.73 g/mol, XLogP of 9.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-adamantylmethyl)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-1-phenyl-2H-1,3-benzazaphosphole is sourced from PubChem (CID 134572619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).