isoquinoline;1,2,2-triphenylethenylbenzene

C35H27N — CID 159280629

IUPACisoquinoline;1,2,2-triphenylethenylbenzene
SMILESc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc2cnccc2c1
InChIInChI=1S/C26H20.C9H7N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-20H;1-7H
InChIKeyKYWGSWFYCCXWJB-UHFFFAOYSA-N
MW461.61 g/mol
LogP8.93
Rot. Bonds4

About isoquinoline;1,2,2-triphenylethenylbenzene

isoquinoline;1,2,2-triphenylethenylbenzene (PubChem CID 159280629) has the molecular formula C35H27N and a molecular weight of 461.61 g/mol. Its IUPAC name is isoquinoline;1,2,2-triphenylethenylbenzene.

Molecular Properties

Compound Nameisoquinoline;1,2,2-triphenylethenylbenzene
PubChem CID159280629
Molecular FormulaC35H27N
Molecular Weight461.61 g/mol
Exact Mass461.21
IUPAC Nameisoquinoline;1,2,2-triphenylethenylbenzene
SMILESc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc2cnccc2c1
InChIInChI=1S/C26H20.C9H7N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-20H;1-7H
InChIKeyKYWGSWFYCCXWJB-UHFFFAOYSA-N
XLogP8.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 158472415
acetic acid;isoquinoline
CID 66713221
isoquinoline;1,3,5-triazine
CID 175198893
ethane;isoquinoline;hydroiodide
CID 153349858
fluoroboronic acid;isoquinoline
CID 172796468
but-2-enedioic acid;isoquinoline
CID 66628488
dichloroiron;isoquinoline
CID 157065360
isoquinoline;prop-1-ene
CID 142462490
tetrakis(pyridine);1,2,2-triphenylethenylbenzene
CID 175604996
6-naphthalen-2-ylisoquinoline
CID 59724414
isoquinoline;N-phenylacetamide
CID 70376820
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351

Frequently Asked Questions

What is the IUPAC name of isoquinoline;1,2,2-triphenylethenylbenzene?
The IUPAC name of isoquinoline;1,2,2-triphenylethenylbenzene (CID 159280629) is isoquinoline;1,2,2-triphenylethenylbenzene.
What is the SMILES notation for isoquinoline;1,2,2-triphenylethenylbenzene?
The canonical SMILES for isoquinoline;1,2,2-triphenylethenylbenzene is c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;1,2,2-triphenylethenylbenzene?
The InChIKey is KYWGSWFYCCXWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20.C9H7N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-20H;1-7H.
What are the key properties of isoquinoline;1,2,2-triphenylethenylbenzene?
isoquinoline;1,2,2-triphenylethenylbenzene has a molecular weight of 461.61 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;1,2,2-triphenylethenylbenzene is sourced from PubChem (CID 159280629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).