27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine

C68H56BN3O — CID 174134716

About 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine

27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine (PubChem CID 174134716) has the molecular formula C68H56BN3O and a molecular weight of 942.03 g/mol. Its IUPAC name is 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine.

Molecular Properties

• Compound Name: 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine
• PubChem CID: 174134716
• Molecular Formula: C68H56BN3O
• Molecular Weight: 942.03 g/mol
• Exact Mass: 941.45
• IUPAC Name: 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)oc2ccccc25)cc1
• InChI: InChI=1S/C68H56BN3O/c1-3-5-21-47-33-36-54(37-34-47)72-63-44-55(70(52-27-15-9-16-28-52)53-29-17-10-18-30-53)38-39-56(63)60-42-51(49-23-11-7-12-24-49)43-65-68(60)69(72)61-45-59-57-31-19-20-32-66(57)73-67(59)46-64(61)71(65)62-40-35-48(22-6-4-2)41-58(62)50-25-13-8-14-26-50/h7-20,23-46H,3-6,21-22H2,1-2H3
• InChIKey: NUMPQFQMJYZHDR-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.03
LogP ≤ 5	17.78
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 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine?

The IUPAC name of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine (CID 174134716) is 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine.

What is the SMILES notation for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine?

The canonical SMILES for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine is CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)oc2ccccc25)cc1.

What is the InChIKey of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine?

The InChIKey is NUMPQFQMJYZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56BN3O/c1-3-5-21-47-33-36-54(37-34-47)72-63-44-55(70(52-27-15-9-16-28-52)53-29-17-10-18-30-53)38-39-56(63)60-42-51(49-23-11-7-12-24-49)43-65-68(60)69(72)61-45-59-57-31-19-20-32-66(57)73-67(59)46-64(61)71(65)62-40-35-48(22-6-4-2)41-58(62)50-25-13-8-14-26-50/h7-20,23-46H,3-6,21-22H2,1-2H3.

What are the key properties of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine?

27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine has a molecular weight of 942.03 g/mol, XLogP of 17.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-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-24-amine is sourced from PubChem (CID 174134716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).