26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene

C66H40BN3O — CID 171599789

About 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene

26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene (PubChem CID 171599789) has the molecular formula C66H40BN3O and a molecular weight of 901.88 g/mol. Its IUPAC name is 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene.

Molecular Properties

• Compound Name: 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene
• PubChem CID: 171599789
• Molecular Formula: C66H40BN3O
• Molecular Weight: 901.88 g/mol
• Exact Mass: 901.33
• IUPAC Name: 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene
• SMILES: c1ccc(-c2ccc(N3c4ccc5cc4B4c6cc(ccc6N(c6ccc(-c7ccccc7)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc3c64)-c3cccc4oc6cccc-5c6c34)cc2)cc1
• InChI: InChI=1S/C66H40BN3O/c1-3-13-41(14-4-1)43-25-31-47(32-26-43)68-58-35-29-45-37-54(58)67-55-38-46(51-20-12-24-63-65(51)64-50(45)19-11-23-62(64)71-63)30-36-59(55)69(48-33-27-44(28-34-48)42-15-5-2-6-16-42)61-40-49(39-60(68)66(61)67)70-56-21-9-7-17-52(56)53-18-8-10-22-57(53)70/h1-40H
• InChIKey: KYPPNHMREMPAHE-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.88
LogP ≤ 5	15.75
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 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene?

The IUPAC name of 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene (CID 171599789) is 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene.

What is the SMILES notation for 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene?

The canonical SMILES for 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene is c1ccc(-c2ccc(N3c4ccc5cc4B4c6cc(ccc6N(c6ccc(-c7ccccc7)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc3c64)-c3cccc4oc6cccc-5c6c34)cc2)cc1.

What is the InChIKey of 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene?

The InChIKey is KYPPNHMREMPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40BN3O/c1-3-13-41(14-4-1)43-25-31-47(32-26-43)68-58-35-29-45-37-54(58)67-55-38-46(51-20-12-24-63-65(51)64-50(45)19-11-23-62(64)71-63)30-36-59(55)69(48-33-27-44(28-34-48)42-15-5-2-6-16-42)61-40-49(39-60(68)66(61)67)70-56-21-9-7-17-52(56)53-18-8-10-22-57(53)70/h1-40H.

What are the key properties of 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene?

26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene has a molecular weight of 901.88 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene is sourced from PubChem (CID 171599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).