12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

C86H96BN3S — CID 167373061

About 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (PubChem CID 167373061) has the molecular formula C86H96BN3S and a molecular weight of 1214.61 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• PubChem CID: 167373061
• Molecular Formula: C86H96BN3S
• Molecular Weight: 1214.61 g/mol
• Exact Mass: 1213.74
• IUPAC Name: 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5cc6c(cc5-c5ccccc5)C(C)(C)CCC6(C)C)c5cc(-n6c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc86)cc2c53)C2(C)CCC7(C)CC2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C86H96BN3S/c1-78(2,3)52-25-29-55(30-26-52)88-71-49-64-62(82(12,13)34-36-84(64,16)17)47-67(71)87-75-72(88)43-56(89-68-41-53(79(4,5)6)27-31-57(68)58-32-28-54(42-69(58)89)80(7,8)9)44-73(75)90(76-60-46-65-66(50-74(60)91-77(76)87)86(19)39-37-85(65,18)38-40-86)70-48-63-61(81(10,11)33-35-83(63,14)15)45-59(70)51-23-21-20-22-24-51/h20-32,41-50H,33-40H2,1-19H3
• InChIKey: VNFZNTMVXOEIPU-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.61
LogP ≤ 5	22.44
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 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (CID 167373061) is 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5cc6c(cc5-c5ccccc5)C(C)(C)CCC6(C)C)c5cc(-n6c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc86)cc2c53)C2(C)CCC7(C)CC2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The InChIKey is VNFZNTMVXOEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96BN3S/c1-78(2,3)52-25-29-55(30-26-52)88-71-49-64-62(82(12,13)34-36-84(64,16)17)47-67(71)87-75-72(88)43-56(89-68-41-53(79(4,5)6)27-31-57(68)58-32-28-54(42-69(58)89)80(7,8)9)44-73(75)90(76-60-46-65-66(50-74(60)91-77(76)87)86(19)39-37-85(65,18)38-40-86)70-48-63-61(81(10,11)33-35-83(63,14)15)45-59(70)51-23-21-20-22-24-51/h20-32,41-50H,33-40H2,1-19H3.

What are the key properties of 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene has a molecular weight of 1214.61 g/mol, XLogP of 22.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-9-(2,7-ditert-butylcarbazol-9-yl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is sourced from PubChem (CID 167373061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).