14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene

C64H53BN2 — CID 171749712

About 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene

14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene (PubChem CID 171749712) has the molecular formula C64H53BN2 and a molecular weight of 860.95 g/mol. Its IUPAC name is 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene.

Molecular Properties

• Compound Name: 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
• PubChem CID: 171749712
• Molecular Formula: C64H53BN2
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.43
• IUPAC Name: 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3B2c3cc(-c5ccccc5)ccc3N(c3ccc(-c5ccccc5)cc3)c3cc5c(c-4c32)CCCC5)c(C)c1
• InChI: InChI=1S/C64H53BN2/c1-38-29-40(3)60(41(4)30-38)49-24-27-57-53(33-49)54-34-50(61-42(5)31-39(2)32-43(61)6)35-55-62-52-20-14-13-19-48(52)37-59-63(62)65(67(57)64(54)55)56-36-47(45-17-11-8-12-18-45)23-28-58(56)66(59)51-25-21-46(22-26-51)44-15-9-7-10-16-44/h7-12,15-18,21-37H,13-14,19-20H2,1-6H3
• InChIKey: SPUHNUWBOFDKCJ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene?

The IUPAC name of 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene (CID 171749712) is 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene.

What is the SMILES notation for 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene?

The canonical SMILES for 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3B2c3cc(-c5ccccc5)ccc3N(c3ccc(-c5ccccc5)cc3)c3cc5c(c-4c32)CCCC5)c(C)c1.

What is the InChIKey of 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene?

The InChIKey is SPUHNUWBOFDKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53BN2/c1-38-29-40(3)60(41(4)30-38)49-24-27-57-53(33-49)54-34-50(61-42(5)31-39(2)32-43(61)6)35-55-62-52-20-14-13-19-48(52)37-59-63(62)65(67(57)64(54)55)56-36-47(45-17-11-8-12-18-45)23-28-58(56)66(59)51-25-21-46(22-26-51)44-15-9-7-10-16-44/h7-12,15-18,21-37H,13-14,19-20H2,1-6H3.

What are the key properties of 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene?

14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene has a molecular weight of 860.95 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene is sourced from PubChem (CID 171749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).