4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine

C77H96BN3 — CID 164841915

About 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine

4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine (PubChem CID 164841915) has the molecular formula C77H96BN3 and a molecular weight of 1074.45 g/mol. Its IUPAC name is 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• PubChem CID: 164841915
• Molecular Formula: C77H96BN3
• Molecular Weight: 1074.45 g/mol
• Exact Mass: 1073.77
• IUPAC Name: 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(c4cc5c(cc4C2(C)C)C(C)(C)CCC5(C)C)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C77H96BN3/c1-68(2,3)47-24-28-50(29-25-47)79(51-30-26-48(27-31-51)69(4,5)6)53-43-62-64-63(44-53)81-66-60(76(20)34-22-23-35-77(76,81)21)40-49(70(7,8)9)41-61(66)78(64)67-65(80(62)52-32-33-55-57(42-52)72(12,13)37-36-71(55,10)11)54-45-58-59(46-56(54)75(67,18)19)74(16,17)39-38-73(58,14)15/h24-33,40-46H,22-23,34-39H2,1-21H3
• InChIKey: CRFLPRHCSJCAPR-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.45
LogP ≤ 5	19.80
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 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The IUPAC name of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine (CID 164841915) is 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

What is the SMILES notation for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The canonical SMILES for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(c4cc5c(cc4C2(C)C)C(C)(C)CCC5(C)C)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The InChIKey is CRFLPRHCSJCAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H96BN3/c1-68(2,3)47-24-28-50(29-25-47)79(51-30-26-48(27-31-51)69(4,5)6)53-43-62-64-63(44-53)81-66-60(76(20)34-22-23-35-77(76,81)21)40-49(70(7,8)9)41-61(66)78(64)67-65(80(62)52-32-33-55-57(42-52)72(12,13)37-36-71(55,10)11)54-45-58-59(46-56(54)75(67,18)19)74(16,17)39-38-73(58,14)15/h24-33,40-46H,22-23,34-39H2,1-21H3.

What are the key properties of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine has a molecular weight of 1074.45 g/mol, XLogP of 19.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-7,12,24,24,27,27,31,31-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine is sourced from PubChem (CID 164841915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).