26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

C75H71BN4 — CID 177279009

About 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 177279009) has the molecular formula C75H71BN4 and a molecular weight of 1039.23 g/mol. Its IUPAC name is 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 177279009
• Molecular Formula: C75H71BN4
• Molecular Weight: 1039.23 g/mol
• Exact Mass: 1038.58
• IUPAC Name: 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c2cc(-n2c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc62)cc5-n2c5c4cccc5c4ccc5c6ccccc6n(-c6ccccc6)c5c42)C(C)(C)c2ccc(C(C)(C)C)cc23)cc1
• InChI: InChI=1S/C75H71BN4/c1-71(2,3)44-27-32-49(33-28-44)79-63-42-50(77-61-37-30-46(73(7,8)9)39-55(61)56-40-47(74(10,11)12)31-38-62(56)77)43-64-65(63)76(70-69(79)57-41-45(72(4,5)6)29-36-58(57)75(70,13)14)59-25-20-24-52-54-35-34-53-51-23-18-19-26-60(51)78(48-21-16-15-17-22-48)67(53)68(54)80(64)66(52)59/h15-43H,1-14H3
• InChIKey: GLGJAZIWSRIBOH-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.23
LogP ≤ 5	18.48
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 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 177279009) is 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c2cc(-n2c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc62)cc5-n2c5c4cccc5c4ccc5c6ccccc6n(-c6ccccc6)c5c42)C(C)(C)c2ccc(C(C)(C)C)cc23)cc1.

What is the InChIKey of 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is GLGJAZIWSRIBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H71BN4/c1-71(2,3)44-27-32-49(33-28-44)79-63-42-50(77-61-37-30-46(73(7,8)9)39-55(61)56-40-47(74(10,11)12)31-38-62(56)77)43-64-65(63)76(70-69(79)57-41-45(72(4,5)6)29-36-58(57)75(70,13)14)59-25-20-24-52-54-35-34-53-51-23-18-19-26-60(51)78(48-21-16-15-17-22-48)67(53)68(54)80(64)66(52)59/h15-43H,1-14H3.

What are the key properties of 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 1039.23 g/mol, XLogP of 18.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-30-(4-tert-butylphenyl)-33-(3,6-ditert-butylcarbazol-9-yl)-22,22-dimethyl-4-phenyl-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 177279009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).