19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene

C88H104BN3 — CID 166497432

About 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene

19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene (PubChem CID 166497432) has the molecular formula C88H104BN3 and a molecular weight of 1214.63 g/mol. Its IUPAC name is 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene
• PubChem CID: 166497432
• Molecular Formula: C88H104BN3
• Molecular Weight: 1214.63 g/mol
• Exact Mass: 1213.83
• IUPAC Name: 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene
• SMILES: Cc1cc2c(c(C)c1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(C(C)(C)C)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C88H104BN3/c1-53-44-67-76(84(15,16)43-42-83(67,13)14)54(2)78(53)91-73-51-63-62(81(9,10)40-41-82(63,11)12)49-68(73)89-69-50-64-65(86(19,20)61-33-27-26-32-60(61)85(64,17)18)52-72(69)90(70-36-34-56(79(3,4)5)45-59(70)55-30-24-23-25-31-55)74-47-58(48-75(91)77(74)89)92-71-37-35-57(80(6,7)8)46-66(71)87(21)38-28-29-39-88(87,92)22/h23-27,30-37,44-52H,28-29,38-43H2,1-22H3
• InChIKey: ARVKFMLCVYXNHQ-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.63
LogP ≤ 5	22.05
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-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene?

The IUPAC name of 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene (CID 166497432) is 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene.

What is the SMILES notation for 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene?

The canonical SMILES for 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene is Cc1cc2c(c(C)c1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(C(C)(C)C)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene?

The InChIKey is ARVKFMLCVYXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H104BN3/c1-53-44-67-76(84(15,16)43-42-83(67,13)14)54(2)78(53)91-73-51-63-62(81(9,10)40-41-82(63,11)12)49-68(73)89-69-50-64-65(86(19,20)61-33-27-26-32-60(61)85(64,17)18)52-72(69)90(70-36-34-56(79(3,4)5)45-59(70)55-30-24-23-25-31-55)74-47-58(48-75(91)77(74)89)92-71-37-35-57(80(6,7)8)46-66(71)87(21)38-28-29-39-88(87,92)22/h23-27,30-37,44-52H,28-29,38-43H2,1-22H3.

What are the key properties of 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene?

19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene has a molecular weight of 1214.63 g/mol, XLogP of 22.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-(1,3,5,5,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-5,5,12,12,26,26,29,29-octamethyl-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(33),18,20,23,25(30),31-dodecaene is sourced from PubChem (CID 166497432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).