18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine

C69H66BN3 — CID 174134761

About 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine

18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine (PubChem CID 174134761) has the molecular formula C69H66BN3 and a molecular weight of 948.12 g/mol. Its IUPAC name is 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine.

Molecular Properties

• Compound Name: 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
• PubChem CID: 174134761
• Molecular Formula: C69H66BN3
• Molecular Weight: 948.12 g/mol
• Exact Mass: 947.53
• IUPAC Name: 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(CCCC)cc(c43)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C69H66BN3/c1-6-9-23-48-34-37-54(38-35-48)73-65-41-39-55(71(52-28-17-13-18-29-52)53-30-19-14-20-31-53)45-59(65)60-43-50(25-11-8-3)44-67-68(60)70(73)63-46-58-56-32-21-22-33-61(56)69(4,5)62(58)47-66(63)72(67)64-40-36-49(24-10-7-2)42-57(64)51-26-15-12-16-27-51/h12-22,26-47H,6-11,23-25H2,1-5H3
• InChIKey: HPCJSYIUYWCKKP-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.12
LogP ≤ 5	17.87
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 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The IUPAC name of 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine (CID 174134761) is 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine.

What is the SMILES notation for 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The canonical SMILES for 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine is CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(CCCC)cc(c43)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The InChIKey is HPCJSYIUYWCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66BN3/c1-6-9-23-48-34-37-54(38-35-48)73-65-41-39-55(71(52-28-17-13-18-29-52)53-30-19-14-20-31-53)45-59(65)60-43-50(25-11-8-3)44-67-68(60)70(73)63-46-58-56-32-21-22-33-61(56)69(4,5)62(58)47-66(63)72(67)64-40-36-49(24-10-7-2)42-57(64)51-26-15-12-16-27-51/h12-22,26-47H,6-11,23-25H2,1-5H3.

What are the key properties of 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine has a molecular weight of 948.12 g/mol, XLogP of 17.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine is sourced from PubChem (CID 174134761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).