N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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

C63H54BN3O — CID 174142845

About N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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

N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 174142845) has the molecular formula C63H54BN3O and a molecular weight of 879.96 g/mol. Its IUPAC name is N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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: N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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: 174142845
• Molecular Formula: C63H54BN3O
• Molecular Weight: 879.96 g/mol
• Exact Mass: 879.44
• IUPAC Name: N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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(N(c2ccccc2)c2ccc3c(c2)-c2cc(C)cc4c2B(c2cc5c(cc2N4c2ccc(CCCC)cc2-c2ccccc2)oc2ccccc25)N3c2ccccc2)cc1
• InChI: InChI=1S/C63H54BN3O/c1-4-6-19-44-29-32-48(33-30-44)65(47-23-13-9-14-24-47)50-34-36-58-53(40-50)55-37-43(3)38-60-63(55)64(67(58)49-25-15-10-16-26-49)56-41-54-51-27-17-18-28-61(51)68-62(54)42-59(56)66(60)57-35-31-45(20-7-5-2)39-52(57)46-21-11-8-12-22-46/h8-18,21-42H,4-7,19-20H2,1-3H3
• InChIKey: FVEWIGMYMIGJBS-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.96
LogP ≤ 5	16.42
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 N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 174142845) is N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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(N(c2ccccc2)c2ccc3c(c2)-c2cc(C)cc4c2B(c2cc5c(cc2N4c2ccc(CCCC)cc2-c2ccccc2)oc2ccccc25)N3c2ccccc2)cc1.

What is the InChIKey of N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 FVEWIGMYMIGJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN3O/c1-4-6-19-44-29-32-48(33-30-44)65(47-23-13-9-14-24-47)50-34-36-58-53(40-50)55-37-43(3)38-60-63(55)64(67(58)49-25-15-10-16-26-49)56-41-54-51-27-17-18-28-61(51)68-62(54)42-59(56)66(60)57-35-31-45(20-7-5-2)39-52(57)46-21-11-8-12-22-46/h8-18,21-42H,4-7,19-20H2,1-3H3.

What are the key properties of N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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?

N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 879.96 g/mol, XLogP of 16.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-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 174142845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).