N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine

C74H68BN3 — CID 174134746

About N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine

N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine (PubChem CID 174134746) has the molecular formula C74H68BN3 and a molecular weight of 1010.19 g/mol. Its IUPAC name is N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
• PubChem CID: 174134746
• Molecular Formula: C74H68BN3
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.55
• IUPAC Name: N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
• SMILES: CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)B2c4c-3cc(-c3c(C)cc(C)cc3C)cc4N(c3ccc(CCCC)cc3-c3ccccc3)c3ccc4c(c32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C74H68BN3/c1-8-10-23-52-33-36-57(37-34-52)76(56-27-17-13-18-28-56)59-38-39-60-63-46-55(70-50(4)43-49(3)44-51(70)5)47-69-72(63)75(78(68(60)48-59)58-29-19-14-20-30-58)73-67(42-40-65-71(73)61-31-21-22-32-64(61)74(65,6)7)77(69)66-41-35-53(24-11-9-2)45-62(66)54-25-15-12-16-26-54/h12-22,25-48H,8-11,23-24H2,1-7H3
• InChIKey: CJGSZUAMJZJLJV-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	19.11
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-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The IUPAC name of N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine (CID 174134746) is N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine.

What is the SMILES notation for N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The canonical SMILES for N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine is CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)B2c4c-3cc(-c3c(C)cc(C)cc3C)cc4N(c3ccc(CCCC)cc3-c3ccccc3)c3ccc4c(c32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The InChIKey is CJGSZUAMJZJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68BN3/c1-8-10-23-52-33-36-57(37-34-52)76(56-27-17-13-18-28-56)59-38-39-60-63-46-55(70-50(4)43-49(3)44-51(70)5)47-69-72(63)75(78(68(60)48-59)58-29-19-14-20-30-58)73-67(42-40-65-71(73)61-31-21-22-32-64(61)74(65,6)7)77(69)66-41-35-53(24-11-9-2)45-62(66)54-25-15-12-16-26-54/h12-22,25-48H,8-11,23-24H2,1-7H3.

What are the key properties of N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine has a molecular weight of 1010.19 g/mol, XLogP of 19.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine is sourced from PubChem (CID 174134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).