20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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

C52H42BN3 — CID 170689939

About 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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)-8,19-diphenyl-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 170689939) has the molecular formula C52H42BN3 and a molecular weight of 719.74 g/mol. Its IUPAC name is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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)-8,19-diphenyl-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: 170689939
• Molecular Formula: C52H42BN3
• Molecular Weight: 719.74 g/mol
• Exact Mass: 719.35
• IUPAC Name: 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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(-c3c(-c4ccccc4)c4cccc5c4n3B3c4ccccc4N(c4ccccc4)c4cccc-5c43)cc12
• InChI: InChI=1S/C52H42BN3/c1-51-32-14-15-33-52(51,2)55(38-22-10-5-11-23-38)44-31-30-36(34-42(44)51)49-47(35-18-6-3-7-19-35)41-26-16-25-40-39-24-17-29-46-48(39)53(56(49)50(40)41)43-27-12-13-28-45(43)54(46)37-20-8-4-9-21-37/h3-13,16-31,34H,14-15,32-33H2,1-2H3
• InChIKey: CJPAQPYKLROAOO-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	12.14
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)-8,19-diphenyl-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)-8,19-diphenyl-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 170689939) is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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)-8,19-diphenyl-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)-8,19-diphenyl-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(-c3c(-c4ccccc4)c4cccc5c4n3B3c4ccccc4N(c4ccccc4)c4cccc-5c43)cc12.

What is the InChIKey of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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 CJPAQPYKLROAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3/c1-51-32-14-15-33-52(51,2)55(38-22-10-5-11-23-38)44-31-30-36(34-42(44)51)49-47(35-18-6-3-7-19-35)41-26-16-25-40-39-24-17-29-46-48(39)53(56(49)50(40)41)43-27-12-13-28-45(43)54(46)37-20-8-4-9-21-37/h3-13,16-31,34H,14-15,32-33H2,1-2H3.

What are the key properties of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-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)-8,19-diphenyl-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 719.74 g/mol, XLogP of 12.14, 4 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)-8,19-diphenyl-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 170689939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).