8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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

C60H49BN2 — CID 156752060

About 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 156752060) has the molecular formula C60H49BN2 and a molecular weight of 808.88 g/mol. Its IUPAC name is 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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: 156752060
• Molecular Formula: C60H49BN2
• Molecular Weight: 808.88 g/mol
• Exact Mass: 808.40
• IUPAC Name: 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(-c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)c2cccc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2N4c2ccc(-c3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C60H49BN2/c1-38-32-40(3)58(41(4)33-38)48-24-30-52-56(36-48)62(50-26-20-46(21-27-50)44-14-9-7-10-15-44)54-18-13-19-55-60(54)61(52)53-31-25-49(59-42(5)34-39(2)35-43(59)6)37-57(53)63(55)51-28-22-47(23-29-51)45-16-11-8-12-17-45/h7-37H,1-6H3
• InChIKey: DAAHJGKBGTZCJC-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	14.29
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 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 156752060) is 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)c2cccc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2N4c2ccc(-c3ccccc3)cc2)c(C)c1.

What is the InChIKey of 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 DAAHJGKBGTZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49BN2/c1-38-32-40(3)58(41(4)33-38)48-24-30-52-56(36-48)62(50-26-20-46(21-27-50)44-14-9-7-10-15-44)54-18-13-19-55-60(54)61(52)53-31-25-49(59-42(5)34-39(2)35-43(59)6)37-57(53)63(55)51-28-22-47(23-29-51)45-16-11-8-12-17-45/h7-37H,1-6H3.

What are the key properties of 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 808.88 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-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 156752060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).