15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene

C58H60BN3 — CID 166014335

About 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene

15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene (PubChem CID 166014335) has the molecular formula C58H60BN3 and a molecular weight of 809.95 g/mol. Its IUPAC name is 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene
• PubChem CID: 166014335
• Molecular Formula: C58H60BN3
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.49
• IUPAC Name: 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)c2ccccc2CCC31C
• InChI: InChI=1S/C58H60BN3/c1-53(2,3)36-24-25-47-42(30-36)55(7)27-15-16-28-57(55,9)61(47)38-33-48-50-49(34-38)62-52-43(56(8)29-26-35-18-11-13-21-41(35)58(56,62)10)31-37(54(4,5)6)32-45(52)59(50)44-22-17-20-40-39-19-12-14-23-46(39)60(48)51(40)44/h11-14,17-25,30-34H,15-16,26-29H2,1-10H3
• InChIKey: ZHXLFHPQCPONEN-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	12.53
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 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene (CID 166014335) is 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)c2ccccc2CCC31C.

What is the InChIKey of 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene?

The InChIKey is ZHXLFHPQCPONEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60BN3/c1-53(2,3)36-24-25-47-42(30-36)55(7)27-15-16-28-57(55,9)61(47)38-33-48-50-49(34-38)62-52-43(56(8)29-26-35-18-11-13-21-41(35)58(56,62)10)31-37(54(4,5)6)32-45(52)59(50)44-22-17-20-40-39-19-12-14-23-46(39)60(48)51(40)44/h11-14,17-25,30-34H,15-16,26-29H2,1-10H3.

What are the key properties of 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene?

15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene has a molecular weight of 809.95 g/mol, XLogP of 12.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 166014335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).