acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene

C72H60N2 — CID 144868341

IUPACacetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene
SMILESC#C.CC1=C(c2ccccc2C)c2ccccc2N(c2ccc(-c3ccc(C(/C=C(\C)c4ccccc4)=N/Cc4ccccc4)cc3)cc2)c2ccccc21.Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C51H42N2.C19H16.C2H2/c1-36-16-10-11-21-45(36)51-38(3)46-22-12-14-24-49(46)53(50-25-15-13-23-47(50)51)44-32-30-42(31-33-44)41-26-28-43(29-27-41)48(52-35-39-17-6-4-7-18-39)34-37(2)40-19-8-5-9-20-40;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-2/h4-34H,35H2,1-3H3;2-14H,1H3;1-2H/b37-34+,52-48+;;
InChIKeyIQAZIODQCYUTIB-JHRLQWMZSA-N
MW953.29 g/mol
LogP19.10
Rot. Bonds10

About acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene

acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene (PubChem CID 144868341) has the molecular formula C72H60N2 and a molecular weight of 953.29 g/mol. Its IUPAC name is acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene.

Molecular Properties

Compound Nameacetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene
PubChem CID144868341
Molecular FormulaC72H60N2
Molecular Weight953.29 g/mol
Exact Mass952.48
IUPAC Nameacetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene
SMILESC#C.CC1=C(c2ccccc2C)c2ccccc2N(c2ccc(-c3ccc(C(/C=C(\C)c4ccccc4)=N/Cc4ccccc4)cc3)cc2)c2ccccc21.Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C51H42N2.C19H16.C2H2/c1-36-16-10-11-21-45(36)51-38(3)46-22-12-14-24-49(46)53(50-25-15-13-23-47(50)51)44-32-30-42(31-33-44)41-26-28-43(29-27-41)48(52-35-39-17-6-4-7-18-39)34-37(2)40-19-8-5-9-20-40;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-2/h4-34H,35H2,1-3H3;2-14H,1H3;1-2H/b37-34+,52-48+;;
InChIKeyIQAZIODQCYUTIB-JHRLQWMZSA-N
XLogP19.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.29
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene?
The IUPAC name of acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene (CID 144868341) is acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene.
What is the SMILES notation for acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene?
The canonical SMILES for acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene is C#C.CC1=C(c2ccccc2C)c2ccccc2N(c2ccc(-c3ccc(C(/C=C(\C)c4ccccc4)=N/Cc4ccccc4)cc3)cc2)c2ccccc21.Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene?
The InChIKey is IQAZIODQCYUTIB-JHRLQWMZSA-N. The full InChI is InChI=1S/C51H42N2.C19H16.C2H2/c1-36-16-10-11-21-45(36)51-38(3)46-22-12-14-24-49(46)53(50-25-15-13-23-47(50)51)44-32-30-42(31-33-44)41-26-28-43(29-27-41)48(52-35-39-17-6-4-7-18-39)34-37(2)40-19-8-5-9-20-40;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-2/h4-34H,35H2,1-3H3;2-14H,1H3;1-2H/b37-34+,52-48+;;.
What are the key properties of acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene?
acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene has a molecular weight of 953.29 g/mol, XLogP of 19.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene is sourced from PubChem (CID 144868341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).