N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine

C66H68BN3 — CID 174123302

About N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine

N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine (PubChem CID 174123302) has the molecular formula C66H68BN3 and a molecular weight of 914.10 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine
• PubChem CID: 174123302
• Molecular Formula: C66H68BN3
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.55
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine
• SMILES: Cc1cc2c3c(c1)N1c4cc5ccccc5cc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2
• InChI: InChI=1S/C66H68BN3/c1-41-35-51-50-39-48(68(46-25-21-44(22-26-46)62(2,3)4)47-27-23-45(24-28-47)63(5,6)7)30-32-57(50)70(49-29-31-52-54(40-49)65(10,11)34-33-64(52,8)9)67-56-20-16-19-53-61(56)69(59(36-41)60(51)67)58-38-43-18-15-14-17-42(43)37-55(58)66(53,12)13/h14-32,35-40H,33-34H2,1-13H3
• InChIKey: HCCHJPWFTJSTSN-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	16.91
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 N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine (CID 174123302) is N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine is Cc1cc2c3c(c1)N1c4cc5ccccc5cc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The InChIKey is HCCHJPWFTJSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68BN3/c1-41-35-51-50-39-48(68(46-25-21-44(22-26-46)62(2,3)4)47-27-23-45(24-28-47)63(5,6)7)30-32-57(50)70(49-29-31-52-54(40-49)65(10,11)34-33-64(52,8)9)67-56-20-16-19-53-61(56)69(59(36-41)60(51)67)58-38-43-18-15-14-17-42(43)37-55(58)66(53,12)13/h14-32,35-40H,33-34H2,1-13H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine has a molecular weight of 914.10 g/mol, XLogP of 16.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-12,12,28-trimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine is sourced from PubChem (CID 174123302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).