4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline

C84H84BN3O — CID 167372366

About 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline

4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline (PubChem CID 167372366) has the molecular formula C84H84BN3O and a molecular weight of 1162.43 g/mol. Its IUPAC name is 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline
• PubChem CID: 167372366
• Molecular Formula: C84H84BN3O
• Molecular Weight: 1162.43 g/mol
• Exact Mass: 1161.67
• IUPAC Name: 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline
• SMILES: Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(C)c1N1c2cc3c(cc2B2c4c(cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc41)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c12)C1(C)CCC5(C)C1)C1(C)CCC3(C)C1
• InChI: InChI=1S/C84H84BN3O/c1-51-40-55(53-24-28-57(29-25-53)78(3,4)5)41-52(2)76(51)88-70-47-67-66(82(11)37-38-83(67,12)50-82)46-69(70)85-74-62-45-65-68(84(13)39-36-81(65,10)49-84)48-73(62)89-77(74)87(61-32-33-63-64(44-61)80(8,9)35-34-79(63,6)7)71-42-56(43-72(88)75(71)85)54-26-30-60(31-27-54)86(58-20-16-14-17-21-58)59-22-18-15-19-23-59/h14-33,40-48H,34-39,49-50H2,1-13H3
• InChIKey: DJXSMMSRHBUEHG-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.43
LogP ≤ 5	21.01
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 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline (CID 167372366) is 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline is Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(C)c1N1c2cc3c(cc2B2c4c(cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc41)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c12)C1(C)CCC5(C)C1)C1(C)CCC3(C)C1.

What is the InChIKey of 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline?

The InChIKey is DJXSMMSRHBUEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H84BN3O/c1-51-40-55(53-24-28-57(29-25-53)78(3,4)5)41-52(2)76(51)88-70-47-67-66(82(11)37-38-83(67,12)50-82)46-69(70)85-74-62-45-65-68(84(13)39-36-81(65,10)49-84)48-73(62)89-77(74)87(61-32-33-63-64(44-61)80(8,9)35-34-79(63,6)7)71-42-56(43-72(88)75(71)85)54-26-30-60(31-27-54)86(58-20-16-14-17-21-58)59-22-18-15-19-23-59/h14-33,40-48H,34-39,49-50H2,1-13H3.

What are the key properties of 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline?

4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline has a molecular weight of 1162.43 g/mol, XLogP of 21.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[4-(4-tert-butylphenyl)-2,6-dimethylphenyl]-5,8,24,27-tetramethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tetratriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-15-yl]-N,N-diphenylaniline is sourced from PubChem (CID 167372366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).