N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine

C77H78BN3 — CID 174127342

About N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine

N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine (PubChem CID 174127342) has the molecular formula C77H78BN3 and a molecular weight of 1056.30 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine
• PubChem CID: 174127342
• Molecular Formula: C77H78BN3
• Molecular Weight: 1056.30 g/mol
• Exact Mass: 1055.63
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)C2=C(B4n4c5cc6ccccc6cc5c5cccc-3c54)C(C)(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C77H78BN3/c1-72(2,3)50-28-33-53(34-29-50)79(54-35-30-51(31-36-54)73(4,5)6)55-43-60-57-27-21-26-56-59-40-48-24-19-20-25-49(48)41-66(59)81(69(56)57)78-68(60)67(44-55)80(65-37-32-52(74(7,8)9)42-58(65)47-22-17-16-18-23-47)70-61-45-63-64(46-62(61)77(14,15)71(70)78)76(12,13)39-38-75(63,10)11/h16-37,40-46H,38-39H2,1-15H3
• InChIKey: BPFYZGZJJDVXJQ-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.30
LogP ≤ 5	20.45
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)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine (CID 174127342) is N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)C2=C(B4n4c5cc6ccccc6cc5c5cccc-3c54)C(C)(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine?

The InChIKey is BPFYZGZJJDVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H78BN3/c1-72(2,3)50-28-33-53(34-29-50)79(54-35-30-51(31-36-54)73(4,5)6)55-43-60-57-27-21-26-56-59-40-48-24-19-20-25-49(48)41-66(59)81(69(56)57)78-68(60)67(44-55)80(65-37-32-52(74(7,8)9)42-58(65)47-22-17-16-18-23-47)70-61-45-63-64(46-62(61)77(14,15)71(70)78)76(12,13)39-38-75(63,10)11/h16-37,40-46H,38-39H2,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine?

N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine has a molecular weight of 1056.30 g/mol, XLogP of 20.45, 5 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)-15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.028,33.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26,28,30,32,34-pentadecaen-18-amine is sourced from PubChem (CID 174127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).