8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C42H37NP2 — CID 139429005

IUPAC8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cc(C)cc(P2c3cc(C)ccc3N3c4ccc(C)cc4P(c4cc(C)cc(C)c4)c4cc(-c5ccccc5)cc2c43)c1
InChIInChI=1S/C42H37NP2/c1-26-12-14-36-38(22-26)44(34-18-28(3)16-29(4)19-34)40-24-33(32-10-8-7-9-11-32)25-41-42(40)43(36)37-15-13-27(2)23-39(37)45(41)35-20-30(5)17-31(6)21-35/h7-25H,1-6H3
InChIKeyNLEBUGWIKFMRFW-UHFFFAOYSA-N
MW617.71 g/mol
LogP8.82
Rot. Bonds3

About 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-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-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 139429005) has the molecular formula C42H37NP2 and a molecular weight of 617.71 g/mol. Its IUPAC name is 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID139429005
Molecular FormulaC42H37NP2
Molecular Weight617.71 g/mol
Exact Mass617.24
IUPAC Name8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cc(C)cc(P2c3cc(C)ccc3N3c4ccc(C)cc4P(c4cc(C)cc(C)c4)c4cc(-c5ccccc5)cc2c43)c1
InChIInChI=1S/C42H37NP2/c1-26-12-14-36-38(22-26)44(34-18-28(3)16-29(4)19-34)40-24-33(32-10-8-7-9-11-32)25-41-42(40)43(36)37-15-13-27(2)23-39(37)45(41)35-20-30(5)17-31(6)21-35/h7-25H,1-6H3
InChIKeyNLEBUGWIKFMRFW-UHFFFAOYSA-N
XLogP8.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-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 139429005) is 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc(C)cc(P2c3cc(C)ccc3N3c4ccc(C)cc4P(c4cc(C)cc(C)c4)c4cc(-c5ccccc5)cc2c43)c1.
What is the InChIKey of 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is NLEBUGWIKFMRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37NP2/c1-26-12-14-36-38(22-26)44(34-18-28(3)16-29(4)19-34)40-24-33(32-10-8-7-9-11-32)25-41-42(40)43(36)37-15-13-27(2)23-39(37)45(41)35-20-30(5)17-31(6)21-35/h7-25H,1-6H3.
What are the key properties of 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-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-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 617.71 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis(3,5-dimethylphenyl)-5,17-dimethyl-11-phenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 139429005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).