N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine

C72H64BN3O — CID 174142842

About N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine

N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine (PubChem CID 174142842) has the molecular formula C72H64BN3O and a molecular weight of 998.14 g/mol. Its IUPAC name is N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine.

Molecular Properties

• Compound Name: N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine
• PubChem CID: 174142842
• Molecular Formula: C72H64BN3O
• Molecular Weight: 998.14 g/mol
• Exact Mass: 997.51
• IUPAC Name: N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine
• SMILES: CCCCc1ccc(N2B3c4ccc5oc6ccccc6c5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c5ccccc5)cc(c43)-c3cc(N(c4ccccc4)c4ccc(CCCC)cc4)ccc32)cc1
• InChI: InChI=1S/C72H64BN3O/c1-4-7-21-50-32-37-57(38-33-50)74(56-28-17-12-18-29-56)59-41-44-66-62(49-59)63-47-55(53-24-13-10-14-25-53)48-67-71(63)73(76(66)58-39-34-51(35-40-58)22-8-5-2)64-42-45-69-70(60-30-19-20-31-68(60)77-69)72(64)75(67)65-43-36-52(23-9-6-3)46-61(65)54-26-15-11-16-27-54/h10-20,24-49H,4-9,21-23H2,1-3H3
• InChIKey: NBOQTDDYFKKUSP-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.14
LogP ≤ 5	19.13
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,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The IUPAC name of N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine (CID 174142842) is N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine.

What is the SMILES notation for N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The canonical SMILES for N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine is CCCCc1ccc(N2B3c4ccc5oc6ccccc6c5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c5ccccc5)cc(c43)-c3cc(N(c4ccccc4)c4ccc(CCCC)cc4)ccc32)cc1.

What is the InChIKey of N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The InChIKey is NBOQTDDYFKKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64BN3O/c1-4-7-21-50-32-37-57(38-33-50)74(56-28-17-12-18-29-56)59-41-44-66-62(49-59)63-47-55(53-24-13-10-14-25-53)48-67-71(63)73(76(66)58-39-34-51(35-40-58)22-8-5-2)64-42-45-69-70(60-30-19-20-31-68(60)77-69)72(64)75(67)65-43-36-52(23-9-6-3)46-61(65)54-26-15-11-16-27-54/h10-20,24-49H,4-9,21-23H2,1-3H3.

What are the key properties of N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine?

N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine has a molecular weight of 998.14 g/mol, XLogP of 19.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine is sourced from PubChem (CID 174142842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).