4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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

C86H67BN4 — CID 177115108

About 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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

4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 177115108) has the molecular formula C86H67BN4 and a molecular weight of 1167.32 g/mol. Its IUPAC name is 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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: 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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: 177115108
• Molecular Formula: C86H67BN4
• Molecular Weight: 1167.32 g/mol
• Exact Mass: 1166.55
• IUPAC Name: 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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: CC(C)(C)c1ccc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9ccc(C(C)(C)C)cc9)c87)ccc6N(c6ccccc6-c6ccccc6)c6cccc(c64)N5c4ccccc4-c4ccccc4)c23)cc1
• InChI: InChI=1S/C86H67BN4/c1-85(2,3)60-46-42-58(43-47-60)66-32-21-34-70-68-30-15-19-38-76(68)88(83(66)70)62-50-52-78-72(54-62)87-73-55-63(89-77-39-20-16-31-69(77)71-35-22-33-67(84(71)89)59-44-48-61(49-45-59)86(4,5)6)51-53-79(73)91(75-37-18-14-29-65(75)57-26-11-8-12-27-57)81-41-23-40-80(82(81)87)90(78)74-36-17-13-28-64(74)56-24-9-7-10-25-56/h7-55H,1-6H3
• InChIKey: LAABXXMRYWIULQ-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.32
LogP ≤ 5	21.23
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 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 177115108) is 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 CC(C)(C)c1ccc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9ccc(C(C)(C)C)cc9)c87)ccc6N(c6ccccc6-c6ccccc6)c6cccc(c64)N5c4ccccc4-c4ccccc4)c23)cc1.

What is the InChIKey of 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 LAABXXMRYWIULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H67BN4/c1-85(2,3)60-46-42-58(43-47-60)66-32-21-34-70-68-30-15-19-38-76(68)88(83(66)70)62-50-52-78-72(54-62)87-73-55-63(89-77-39-20-16-31-69(77)71-35-22-33-67(84(71)89)59-44-48-61(49-45-59)86(4,5)6)51-53-79(73)91(75-37-18-14-29-65(75)57-26-11-8-12-27-57)81-41-23-40-80(82(81)87)90(78)74-36-17-13-28-64(74)56-24-9-7-10-25-56/h7-55H,1-6H3.

What are the key properties of 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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?

4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 1167.32 g/mol, XLogP of 21.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 177115108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).