16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

C56H60BN3O — CID 164771032

About 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (PubChem CID 164771032) has the molecular formula C56H60BN3O and a molecular weight of 801.93 g/mol. Its IUPAC name is 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

Molecular Properties

• Compound Name: 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• PubChem CID: 164771032
• Molecular Formula: C56H60BN3O
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.48
• IUPAC Name: 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4oc5ccccc5c4n-3c12
• InChI: InChI=1S/C56H60BN3O/c1-51(2,3)33-27-37-47-40(29-33)57-41-30-34(52(4,5)6)28-39-49(41)60(56(10)26-18-16-24-54(39,56)8)44-32-35(59-42-21-13-12-20-38(42)53(7)23-15-17-25-55(53,59)9)31-43(46(44)57)58(47)48-36-19-11-14-22-45(36)61-50(37)48/h11-14,19-22,27-32H,15-18,23-26H2,1-10H3
• InChIKey: VJXRJDVVFJWXGI-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	12.75
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 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The IUPAC name of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (CID 164771032) is 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

What is the SMILES notation for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The canonical SMILES for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4oc5ccccc5c4n-3c12.

What is the InChIKey of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The InChIKey is VJXRJDVVFJWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60BN3O/c1-51(2,3)33-27-37-47-40(29-33)57-41-30-34(52(4,5)6)28-39-49(41)60(56(10)26-18-16-24-54(39,56)8)44-32-35(59-42-21-13-12-20-38(42)53(7)23-15-17-25-55(53,59)9)31-43(46(44)57)58(47)48-36-19-11-14-22-45(36)61-50(37)48/h11-14,19-22,27-32H,15-18,23-26H2,1-10H3.

What are the key properties of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene has a molecular weight of 801.93 g/mol, XLogP of 12.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,31-ditert-butyl-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is sourced from PubChem (CID 164771032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).