29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene

C78H46BN3 — CID 168843279

About 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene

29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene (PubChem CID 168843279) has the molecular formula C78H46BN3 and a molecular weight of 1036.06 g/mol. Its IUPAC name is 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
• PubChem CID: 168843279
• Molecular Formula: C78H46BN3
• Molecular Weight: 1036.06 g/mol
• Exact Mass: 1035.38
• IUPAC Name: 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
• SMILES: c1cc2c3c(c1)N(c1ccc4c5ccccc5c5ccccc5c4c1)c1cc4c5ccccc5c5ccccc5c4cc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C78H46BN3/c1-3-24-56-50(18-1)52-20-5-9-26-58(52)66-42-47(36-39-62(56)66)81-74-34-17-35-75-78(74)79(70-41-38-49(44-76(70)81)80-72-32-15-13-30-64(72)65-31-14-16-33-73(65)80)71-45-68-60-28-11-7-22-54(60)55-23-8-12-29-61(55)69(68)46-77(71)82(75)48-37-40-63-57-25-4-2-19-51(57)53-21-6-10-27-59(53)67(63)43-48/h1-46H
• InChIKey: CBJVXJICFIBNOR-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.06
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene?

The IUPAC name of 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene (CID 168843279) is 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene.

What is the SMILES notation for 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene?

The canonical SMILES for 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene is c1cc2c3c(c1)N(c1ccc4c5ccccc5c5ccccc5c4c1)c1cc4c5ccccc5c5ccccc5c4cc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene?

The InChIKey is CBJVXJICFIBNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46BN3/c1-3-24-56-50(18-1)52-20-5-9-26-58(52)66-42-47(36-39-62(56)66)81-74-34-17-35-75-78(74)79(70-41-38-49(44-76(70)81)80-72-32-15-13-30-64(72)65-31-14-16-33-73(65)80)71-45-68-60-28-11-7-22-54(60)55-23-8-12-29-61(55)69(68)46-77(71)82(75)48-37-40-63-57-25-4-2-19-51(57)53-21-6-10-27-59(53)67(63)43-48/h1-46H.

What are the key properties of 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene?

29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene has a molecular weight of 1036.06 g/mol, XLogP of 19.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene is sourced from PubChem (CID 168843279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).