12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C90H96BN3S — CID 167373847

About 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167373847) has the molecular formula C90H96BN3S and a molecular weight of 1262.66 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167373847
• Molecular Formula: C90H96BN3S
• Molecular Weight: 1262.66 g/mol
• Exact Mass: 1261.74
• IUPAC Name: 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccc8c(c6)C(C)(C)c6ccccc6-8)c6ccc8c(c6)C(C)(C)c6ccccc6-8)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C90H96BN3S/c1-82(2,3)53-28-30-54(31-29-53)93-75-51-72-71(86(10,11)41-42-87(72,12)13)50-74(75)91-79-76(93)47-58(92(55-32-35-61-59-24-20-22-26-64(59)89(16,17)67(61)44-55)56-33-36-62-60-25-21-23-27-65(60)90(18,19)68(62)45-56)48-77(79)94(57-34-37-66-69(46-57)84(6,7)39-38-83(66,4)5)80-63-49-70-73(52-78(63)95-81(80)91)88(14,15)43-40-85(70,8)9/h20-37,44-52H,38-43H2,1-19H3
• InChIKey: XOVUCQCNACQVRJ-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.66
LogP ≤ 5	23.41
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 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167373847) is 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccc8c(c6)C(C)(C)c6ccccc6-8)c6ccc8c(c6)C(C)(C)c6ccccc6-8)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is XOVUCQCNACQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H96BN3S/c1-82(2,3)53-28-30-54(31-29-53)93-75-51-72-71(86(10,11)41-42-87(72,12)13)50-74(75)91-79-76(93)47-58(92(55-32-35-61-59-24-20-22-26-64(59)89(16,17)67(61)44-55)56-33-36-62-60-25-21-23-27-65(60)90(18,19)68(62)45-56)48-77(79)94(57-34-37-66-69(46-57)84(6,7)39-38-83(66,4)5)80-63-49-70-73(52-78(63)95-81(80)91)88(14,15)43-40-85(70,8)9/h20-37,44-52H,38-43H2,1-19H3.

What are the key properties of 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1262.66 g/mol, XLogP of 23.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167373847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).