15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene

C66H76BN3 — CID 166014781

About 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene

15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene (PubChem CID 166014781) has the molecular formula C66H76BN3 and a molecular weight of 922.17 g/mol. Its IUPAC name is 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene
• PubChem CID: 166014781
• Molecular Formula: C66H76BN3
• Molecular Weight: 922.17 g/mol
• Exact Mass: 921.61
• IUPAC Name: 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)c2ccccc2CCC31C
• InChI: InChI=1S/C66H76BN3/c1-59(2,3)40-23-25-52-45(31-40)46-32-42(61(7,8)9)35-50-57(46)68(52)54-37-44(69-53-26-24-41(60(4,5)6)33-48(53)63(13)28-19-20-29-65(63,69)15)38-55-56(54)67(50)51-36-43(62(10,11)12)34-49-58(51)70(55)66(16)47-22-18-17-21-39(47)27-30-64(49,66)14/h17-18,21-26,31-38H,19-20,27-30H2,1-16H3
• InChIKey: DDXXMVOQGCOIHW-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.17
LogP ≤ 5	15.13
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 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene?

The IUPAC name of 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene (CID 166014781) is 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene.

What is the SMILES notation for 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene?

The canonical SMILES for 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)c2ccccc2CCC31C.

What is the InChIKey of 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene?

The InChIKey is DDXXMVOQGCOIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76BN3/c1-59(2,3)40-23-25-52-45(31-40)46-32-42(61(7,8)9)35-50-57(46)68(52)54-37-44(69-53-26-24-41(60(4,5)6)33-48(53)63(13)28-19-20-29-65(63,69)15)38-55-56(54)67(50)51-36-43(62(10,11)12)34-49-58(51)70(55)66(16)47-22-18-17-21-39(47)27-30-64(49,66)14/h17-18,21-26,31-38H,19-20,27-30H2,1-16H3.

What are the key properties of 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene?

15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene has a molecular weight of 922.17 g/mol, XLogP of 15.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21,26-tritert-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),14,16,19,21,23(36),24(29),25,27,31(35),32-pentadecaene is sourced from PubChem (CID 166014781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).