19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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

C88H84BN3 — CID 167394093

About 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 167394093) has the molecular formula C88H84BN3 and a molecular weight of 1194.47 g/mol. Its IUPAC name is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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: 167394093
• Molecular Formula: C88H84BN3
• Molecular Weight: 1194.47 g/mol
• Exact Mass: 1193.68
• IUPAC Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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: CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C88H84BN3/c1-83(2,3)64-40-34-60(35-41-64)62-38-45-77-73(50-62)87(11)48-24-25-49-88(87,12)92(77)67-53-80-82-81(54-67)91(76-47-42-65(84(4,5)6)52-68(76)61-30-20-15-21-31-61)79-56-72-71(85(7,8)69-32-22-23-33-70(69)86(72,9)10)55-75(79)89(82)74-51-63(58-28-18-14-19-29-58)39-46-78(74)90(80)66-43-36-59(37-44-66)57-26-16-13-17-27-57/h13-23,26-47,50-56H,24-25,48-49H2,1-12H3
• InChIKey: DIEAXPDCABYJCY-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.47
LogP ≤ 5	21.74
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 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 167394093) is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)c2ccccc2C5(C)C)cc1.

What is the InChIKey of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 DIEAXPDCABYJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84BN3/c1-83(2,3)64-40-34-60(35-41-64)62-38-45-77-73(50-62)87(11)48-24-25-49-88(87,12)92(77)67-53-80-82-81(54-67)91(76-47-42-65(84(4,5)6)52-68(76)61-30-20-15-21-31-61)79-56-72-71(85(7,8)69-32-22-23-33-70(69)86(72,9)10)55-75(79)89(82)74-51-63(58-28-18-14-19-29-58)39-46-78(74)90(80)66-43-36-59(37-44-66)57-26-16-13-17-27-57/h13-23,26-47,50-56H,24-25,48-49H2,1-12H3.

What are the key properties of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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?

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 1194.47 g/mol, XLogP of 21.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-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 167394093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).