(40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine

C74H60BN3OS — CID 174141046

About (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine

(40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine (PubChem CID 174141046) has the molecular formula C74H60BN3OS and a molecular weight of 1050.19 g/mol. Its IUPAC name is (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine.

Molecular Properties

• Compound Name: (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine
• PubChem CID: 174141046
• Molecular Formula: C74H60BN3OS
• Molecular Weight: 1050.19 g/mol
• Exact Mass: 1049.46
• IUPAC Name: (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine
• SMILES: CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2ccc(N(C5=CC=CCC5)c5ccccc5)c5c6c7c(sc6n3c25)/C=C\CC#CC7)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H60BN3OS/c1-6-7-25-46-38-40-60(53(42-46)47-26-13-10-14-27-47)77-62-45-58-57(73(2,3)55-34-22-23-35-56(55)74(58,4)5)44-59(62)75-69-63(77)43-54-50-32-21-24-36-64(50)79-71(54)67(69)52-39-41-61(76(48-28-15-11-16-29-48)49-30-17-12-18-31-49)68-66-51-33-19-8-9-20-37-65(51)80-72(66)78(75)70(52)68/h10-17,20-24,26-30,32,34-45H,6-7,9,18,25,31,33H2,1-5H3/b37-20-
• InChIKey: ASQWIUJDRYCUJG-CLHYIUPASA-N
• XLogP: 18.48
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.19
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine?

The IUPAC name of (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine (CID 174141046) is (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine.

What is the SMILES notation for (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine?

The canonical SMILES for (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine is CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2ccc(N(C5=CC=CCC5)c5ccccc5)c5c6c7c(sc6n3c25)/C=C\CC#CC7)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine?

The InChIKey is ASQWIUJDRYCUJG-CLHYIUPASA-N. The full InChI is InChI=1S/C74H60BN3OS/c1-6-7-25-46-38-40-60(53(42-46)47-26-13-10-14-27-47)77-62-45-58-57(73(2,3)55-34-22-23-35-56(55)74(58,4)5)44-59(62)75-69-63(77)43-54-50-32-21-24-36-64(50)79-71(54)67(69)52-39-41-61(76(48-28-15-11-16-29-48)49-30-17-12-18-31-49)68-66-51-33-19-8-9-20-37-65(51)80-72(66)78(75)70(52)68/h10-17,20-24,26-30,32,34-45H,6-7,9,18,25,31,33H2,1-5H3/b37-20-.

What are the key properties of (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine?

(40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine has a molecular weight of 1050.19 g/mol, XLogP of 18.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (40Z)-16-(4-butyl-2-phenylphenyl)-N-cyclohexa-1,3-dien-1-yl-5,5,12,12-tetramethyl-N-phenyl-26-oxa-43-thia-16,45-diaza-1-boradodecacyclo[26.17.1.129,33.02,15.04,13.06,11.017,46.019,27.020,25.034,44.035,42.045,47]heptatetraconta-2,4(13),6,8,10,14,17(46),18,20,22,24,27,29(47),30,32,34(44),35(42),40-octadecaen-37-yn-32-amine is sourced from PubChem (CID 174141046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).