11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

C38H37NO2P2 — CID 153425026

IUPAC11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
SMILESCc1ccc(P2(=O)c3cc(C)ccc3N3c4ccc(C)cc4P(=O)(c4ccc(C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C38H37NO2P2/c1-24-8-14-29(15-9-24)42(40)33-20-26(3)12-18-31(33)39-32-19-13-27(4)21-34(32)43(41,30-16-10-25(2)11-17-30)36-23-28(38(5,6)7)22-35(42)37(36)39/h8-23H,1-7H3
InChIKeyATTQCGYRBUWUKK-UHFFFAOYSA-N
MW601.67 g/mol
LogP7.59
Rot. Bonds2

About 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (PubChem CID 153425026) has the molecular formula C38H37NO2P2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.

Molecular Properties

Compound Name11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
PubChem CID153425026
Molecular FormulaC38H37NO2P2
Molecular Weight601.67 g/mol
Exact Mass601.23
IUPAC Name11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
SMILESCc1ccc(P2(=O)c3cc(C)ccc3N3c4ccc(C)cc4P(=O)(c4ccc(C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C38H37NO2P2/c1-24-8-14-29(15-9-24)42(40)33-20-26(3)12-18-31(33)39-32-19-13-27(4)21-34(32)43(41,30-16-10-25(2)11-17-30)36-23-28(38(5,6)7)22-35(42)37(36)39/h8-23H,1-7H3
InChIKeyATTQCGYRBUWUKK-UHFFFAOYSA-N
XLogP7.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide with MolForge

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Related Compounds

8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
CID 139429015
11-fluoro-5,17-dimethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
CID 139429002
4,11,18-trimethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
CID 139428899
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153425002
11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 139428903
4,11,18-trimethyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 139429074
11-tert-butyl-5,17-dimethyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153425022
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
8,14,23,31-tetratert-butyl-11,17,20,34,36,38-hexakis(4-tert-butylphenyl)-4,27-bis(sulfanylidene)-11,17,20,34,36,38-hexaza-4λ5,27λ5-diphosphaundecacyclo[17.15.1.12,6.14,12.125,29.03,18.05,10.021,26.027,35.028,33.016,37]octatriaconta-1,3(18),5(10),6,8,12(37),13,15,19(35),21,23,25,28,30,32-pentadecaene;8,14,23,31-tetramethyl-11,17,20,34,36,38-hexakis(4-methylphenyl)-4,27-bis(sulfanylidene)-11,17,20,34,36,38-hexaza-4λ5,27λ5-diphosphaundecacyclo[17.15.1.12,6.14,12.125,29.03,18.05,10.021,26.027,35.028,33.016,37]octatriaconta-1,3(18),5(10),6,8,12(37),13,15,19(35),21,23,25,28,30,32-pentadecaene
CID 158340532
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The IUPAC name of 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (CID 153425026) is 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.
What is the SMILES notation for 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The canonical SMILES for 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is Cc1ccc(P2(=O)c3cc(C)ccc3N3c4ccc(C)cc4P(=O)(c4ccc(C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.
What is the InChIKey of 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The InChIKey is ATTQCGYRBUWUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO2P2/c1-24-8-14-29(15-9-24)42(40)33-20-26(3)12-18-31(33)39-32-19-13-27(4)21-34(32)43(41,30-16-10-25(2)11-17-30)36-23-28(38(5,6)7)22-35(42)37(36)39/h8-23H,1-7H3.
What are the key properties of 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide has a molecular weight of 601.67 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,17-dimethyl-8,14-bis(4-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is sourced from PubChem (CID 153425026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).