23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine

C62H50BN3O — CID 174141872

About 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine

23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine (PubChem CID 174141872) has the molecular formula C62H50BN3O and a molecular weight of 863.91 g/mol. Its IUPAC name is 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine.

Molecular Properties

• Compound Name: 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine
• PubChem CID: 174141872
• Molecular Formula: C62H50BN3O
• Molecular Weight: 863.91 g/mol
• Exact Mass: 863.40
• IUPAC Name: 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine
• SMILES: CCCCc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c(cc5oc6ccccc6c5c42)-c2cc(CCCC)cc4c5ccccc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H50BN3O/c1-3-5-20-41-32-35-54(49(36-41)43-22-10-7-11-23-43)65-56-39-46(64(44-24-12-8-13-25-44)45-26-14-9-15-27-45)33-34-53(56)63-60-50(40-58-59(62(60)65)48-29-17-19-31-57(48)67-58)52-38-42(21-6-4-2)37-51-47-28-16-18-30-55(47)66(63)61(51)52/h7-19,22-40H,3-6,20-21H2,1-2H3
• InChIKey: DKSACDOAQAZPAL-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.91
LogP ≤ 5	15.93
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 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine?

The IUPAC name of 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine (CID 174141872) is 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine.

What is the SMILES notation for 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine?

The canonical SMILES for 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine is CCCCc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c(cc5oc6ccccc6c5c42)-c2cc(CCCC)cc4c5ccccc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine?

The InChIKey is DKSACDOAQAZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50BN3O/c1-3-5-20-41-32-35-54(49(36-41)43-22-10-7-11-23-43)65-56-39-46(64(44-24-12-8-13-25-44)45-26-14-9-15-27-45)33-34-53(56)63-60-50(40-58-59(62(60)65)48-29-17-19-31-57(48)67-58)52-38-42(21-6-4-2)37-51-47-28-16-18-30-55(47)66(63)61(51)52/h7-19,22-40H,3-6,20-21H2,1-2H3.

What are the key properties of 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine?

23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine has a molecular weight of 863.91 g/mol, XLogP of 15.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-butyl-8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaen-5-amine is sourced from PubChem (CID 174141872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).