19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

C88H94BN3S — CID 163428968

About 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (PubChem CID 163428968) has the molecular formula C88H94BN3S and a molecular weight of 1236.62 g/mol. Its IUPAC name is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• PubChem CID: 163428968
• Molecular Formula: C88H94BN3S
• Molecular Weight: 1236.62 g/mol
• Exact Mass: 1235.73
• IUPAC Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc5c(c2)sc2ccccc25)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C88H94BN3S/c1-80(2,3)55-31-28-53(29-32-55)54-30-37-72-69(44-54)87(16)38-22-23-39-88(87,17)92(72)58-46-75-79-76(47-58)91(57-33-35-60-59-24-18-21-27-77(59)93-78(60)48-57)74-52-68-67(85(12,13)62-25-19-20-26-63(62)86(68,14)15)50-71(74)89(79)70-49-65-66(84(10,11)43-42-83(65,8)9)51-73(70)90(75)56-34-36-61-64(45-56)82(6,7)41-40-81(61,4)5/h18-21,24-37,44-52H,22-23,38-43H2,1-17H3
• InChIKey: AOVQNRCZHPVQON-UHFFFAOYSA-N
• XLogP: 22.51
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.62
LogP ≤ 5	22.51
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 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The IUPAC name of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (CID 163428968) is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

What is the SMILES notation for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The canonical SMILES for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc5c(c2)sc2ccccc25)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)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-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The InChIKey is AOVQNRCZHPVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H94BN3S/c1-80(2,3)55-31-28-53(29-32-55)54-30-37-72-69(44-54)87(16)38-22-23-39-88(87,17)92(72)58-46-75-79-76(47-58)91(57-33-35-60-59-24-18-21-27-77(59)93-78(60)48-57)74-52-68-67(85(12,13)62-25-19-20-26-63(62)86(68,14)15)50-71(74)89(79)70-49-65-66(84(10,11)43-42-83(65,8)9)51-73(70)90(75)56-34-36-61-64(45-56)82(6,7)41-40-81(61,4)5/h18-21,24-37,44-52H,22-23,38-43H2,1-17H3.

What are the key properties of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene has a molecular weight of 1236.62 g/mol, XLogP of 22.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-dibenzothiophen-3-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is sourced from PubChem (CID 163428968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).