20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene

C46H38BN3 — CID 170689985

About 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene

20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene (PubChem CID 170689985) has the molecular formula C46H38BN3 and a molecular weight of 643.64 g/mol. Its IUPAC name is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene.

Molecular Properties

• Compound Name: 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
• PubChem CID: 170689985
• Molecular Formula: C46H38BN3
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.32
• IUPAC Name: 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
• SMILES: CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cc4cccc5c4n3B3c4ccccc4N(c4ccccc4)c4cccc-5c43)cc12
• InChI: InChI=1S/C46H38BN3/c1-45-27-11-12-28-46(45,2)49(34-18-7-4-8-19-34)39-26-25-31(29-37(39)45)42-30-32-15-13-21-36-35-20-14-24-41-43(35)47(50(42)44(32)36)38-22-9-10-23-40(38)48(41)33-16-5-3-6-17-33/h3-10,13-26,29-30H,11-12,27-28H2,1-2H3
• InChIKey: QHDULPMNQPBUBV-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene?

The IUPAC name of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene (CID 170689985) is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene.

What is the SMILES notation for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene?

The canonical SMILES for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene is CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cc4cccc5c4n3B3c4ccccc4N(c4ccccc4)c4cccc-5c43)cc12.

What is the InChIKey of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene?

The InChIKey is QHDULPMNQPBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38BN3/c1-45-27-11-12-28-46(45,2)49(34-18-7-4-8-19-34)39-26-25-31(29-37(39)45)42-30-32-15-13-21-36-35-20-14-24-41-43(35)47(50(42)44(32)36)38-22-9-10-23-40(38)48(41)33-16-5-3-6-17-33/h3-10,13-26,29-30H,11-12,27-28H2,1-2H3.

What are the key properties of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene?

20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene has a molecular weight of 643.64 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene is sourced from PubChem (CID 170689985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).