8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C72H66B2N4 — CID 157494007

About 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 157494007) has the molecular formula C72H66B2N4 and a molecular weight of 1008.97 g/mol. Its IUPAC name is 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 157494007
• Molecular Formula: C72H66B2N4
• Molecular Weight: 1008.97 g/mol
• Exact Mass: 1008.55
• IUPAC Name: 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc(N2c3cc(C)c(C)cc3B3c4cc(C)c(C)cc4N(c4ccc(C)c(C)c4)c4cccc2c43)cc1C.Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4cccc(C)c4)c4cccc2c43)c1
• InChI: InChI=1S/C38H37BN2.C34H29BN2/c1-22-12-14-30(16-24(22)3)40-34-10-9-11-35-38(34)39(32-18-26(5)28(7)20-36(32)40)33-19-27(6)29(8)21-37(33)41(35)31-15-13-23(2)25(4)17-31;1-22-8-5-10-26(18-22)36-30-12-7-13-31-34(30)35(28-16-14-24(3)20-32(28)36)29-17-15-25(4)21-33(29)37(31)27-11-6-9-23(2)19-27/h9-21H,1-8H3;5-21H,1-4H3
• InChIKey: BXPLPBLYYVWRLS-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.97
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 157494007) is 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccc(N2c3cc(C)c(C)cc3B3c4cc(C)c(C)cc4N(c4ccc(C)c(C)c4)c4cccc2c43)cc1C.Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4cccc(C)c4)c4cccc2c43)c1.

What is the InChIKey of 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is BXPLPBLYYVWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BN2.C34H29BN2/c1-22-12-14-30(16-24(22)3)40-34-10-9-11-35-38(34)39(32-18-26(5)28(7)20-36(32)40)33-19-27(6)29(8)21-37(33)41(35)31-15-13-23(2)25(4)17-31;1-22-8-5-10-26(18-22)36-30-12-7-13-31-34(30)35(28-16-14-24(3)20-32(28)36)29-17-15-25(4)21-33(29)37(31)27-11-6-9-23(2)19-27/h9-21H,1-8H3;5-21H,1-4H3.

What are the key properties of 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1008.97 g/mol, XLogP of 15.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,4-dimethylphenyl)-4,5,17,18-tetramethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-dimethyl-8,14-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 157494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).