25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

C77H76BN3S — CID 167395138

About 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 167395138) has the molecular formula C77H76BN3S and a molecular weight of 1086.35 g/mol. Its IUPAC name is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 167395138
• Molecular Formula: C77H76BN3S
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.59
• IUPAC Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C77H76BN3S/c1-47-39-67-71-68(40-47)80(63-35-29-49(72(2,3)4)41-55(63)48-23-15-14-16-24-48)66-46-59-58(74(8,9)56-26-18-19-27-57(56)75(59,10)11)45-62(66)78(71)61-34-32-52(43-65(61)79(67)51-31-33-54-53-25-17-20-28-69(53)82-70(54)44-51)81-64-36-30-50(73(5,6)7)42-60(64)76(12)37-21-22-38-77(76,81)13/h14-20,23-36,39-46H,21-22,37-38H2,1-13H3
• InChIKey: NWCITLMZSVBSLC-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	19.41
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 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (CID 167395138) is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is NWCITLMZSVBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76BN3S/c1-47-39-67-71-68(40-47)80(63-35-29-49(72(2,3)4)41-55(63)48-23-15-14-16-24-48)66-46-59-58(74(8,9)56-26-18-19-27-57(56)75(59,10)11)45-62(66)78(71)61-34-32-52(43-65(61)79(67)51-31-33-54-53-25-17-20-28-69(53)82-70(54)44-51)81-64-36-30-50(73(5,6)7)42-60(64)76(12)37-21-22-38-77(76,81)13/h14-20,23-36,39-46H,21-22,37-38H2,1-13H3.

What are the key properties of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 1086.35 g/mol, XLogP of 19.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 167395138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).