13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine

C62H44BN3O — CID 174141574

About 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine

13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine (PubChem CID 174141574) has the molecular formula C62H44BN3O and a molecular weight of 857.87 g/mol. Its IUPAC name is 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine.

Molecular Properties

• Compound Name: 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine
• PubChem CID: 174141574
• Molecular Formula: C62H44BN3O
• Molecular Weight: 857.87 g/mol
• Exact Mass: 857.36
• IUPAC Name: 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine
• SMILES: CCCCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cc2oc5ccccc5c2c4-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H44BN3O/c1-2-3-18-40-31-33-53(50(35-40)41-19-7-4-8-20-41)65-54-34-32-46(64(44-23-9-5-10-24-44)45-25-11-6-12-26-45)38-52(54)63-61-56(65)39-58-59(48-27-15-16-30-57(48)67-58)60(61)49-29-17-28-47-51-36-42-21-13-14-22-43(42)37-55(51)66(63)62(47)49/h4-17,19-39H,2-3,18H2,1H3
• InChIKey: MRYYTEAUFNSFSI-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.87
LogP ≤ 5	15.74
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 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine?

The IUPAC name of 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine (CID 174141574) is 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine.

What is the SMILES notation for 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine?

The canonical SMILES for 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine is CCCCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cc2oc5ccccc5c2c4-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine?

The InChIKey is MRYYTEAUFNSFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44BN3O/c1-2-3-18-40-31-33-53(50(35-40)41-19-7-4-8-20-41)65-54-34-32-46(64(44-23-9-5-10-24-44)45-25-11-6-12-26-45)38-52(54)63-61-56(65)39-58-59(48-27-15-16-30-57(48)67-58)60(61)49-29-17-28-47-51-36-42-21-13-14-22-43(42)37-55(51)66(63)62(47)49/h4-17,19-39H,2-3,18H2,1H3.

What are the key properties of 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine?

13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine has a molecular weight of 857.87 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-butyl-2-phenylphenyl)-N,N-diphenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.024,29.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine is sourced from PubChem (CID 174141574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).