4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

C84H53BN4O — CID 176851212

About 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (PubChem CID 176851212) has the molecular formula C84H53BN4O and a molecular weight of 1145.19 g/mol. Its IUPAC name is 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 176851212
• Molecular Formula: C84H53BN4O
• Molecular Weight: 1145.19 g/mol
• Exact Mass: 1144.43
• IUPAC Name: 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3N3c4cc5c6ccccc6n(-c6ccccc6)c5cc4B4c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5ccccc5-c5ccc(-c6ccccc6)cc5)c5c4c3cc3c5oc4ccccc43)cc2)cc1
• InChI: InChI=1S/C84H53BN4O/c1-4-22-54(23-5-1)56-40-44-58(45-41-56)62-28-10-16-34-72(62)88-79-51-68-66-32-14-20-38-76(66)86(60-26-8-3-9-27-60)78(68)53-71(79)85-70-50-61(87-74-36-18-12-30-64(74)65-31-13-19-37-75(65)87)48-49-77(70)89(83-82(85)80(88)52-69-67-33-15-21-39-81(67)90-84(69)83)73-35-17-11-29-63(73)59-46-42-57(43-47-59)55-24-6-2-7-25-55/h1-53H
• InChIKey: AZEUPRUFUXEYBG-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.19
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (CID 176851212) is 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is c1ccc(-c2ccc(-c3ccccc3N3c4cc5c6ccccc6n(-c6ccccc6)c5cc4B4c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5ccccc5-c5ccc(-c6ccccc6)cc5)c5c4c3cc3c5oc4ccccc43)cc2)cc1.

What is the InChIKey of 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The InChIKey is AZEUPRUFUXEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H53BN4O/c1-4-22-54(23-5-1)56-40-44-58(45-41-56)62-28-10-16-34-72(62)88-79-51-68-66-32-14-20-38-76(66)86(60-26-8-3-9-27-60)78(68)53-71(79)85-70-50-61(87-74-36-18-12-30-64(74)65-31-13-19-37-75(65)87)48-49-77(70)89(83-82(85)80(88)52-69-67-33-15-21-39-81(67)90-84(69)83)73-35-17-11-29-63(73)59-46-42-57(43-47-59)55-24-6-2-7-25-55/h1-53H.

What are the key properties of 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene has a molecular weight of 1145.19 g/mol, XLogP of 20.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 176851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).