3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline

C36H28N2S — CID 72543278

IUPAC3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline
SMILESCc1ccc(C=Cc2cc3ccc(Sc4ccc5cc(C=Cc6ccc(C)cc6)ncc5c4)cc3cn2)cc1
InChIInChI=1S/C36H28N2S/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyHIZPHLDCICGVQX-UHFFFAOYSA-N
MW520.70 g/mol
LogP9.89
Rot. Bonds6

About 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline

3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline (PubChem CID 72543278) has the molecular formula C36H28N2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline
PubChem CID72543278
Molecular FormulaC36H28N2S
Molecular Weight520.70 g/mol
Exact Mass520.20
IUPAC Name3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline
SMILESCc1ccc(C=Cc2cc3ccc(Sc4ccc5cc(C=Cc6ccc(C)cc6)ncc5c4)cc3cn2)cc1
InChIInChI=1S/C36H28N2S/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyHIZPHLDCICGVQX-UHFFFAOYSA-N
XLogP9.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)ethenyl]-6-[6-[2-(4-methylphenyl)ethenyl]naphthalen-2-yl]sulfanylnaphthalene
CID 72543299
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2-[2-(4-methylphenyl)ethenyl]-6-[6-[2-(4-methylphenyl)ethenyl]naphthalen-2-yl]oxynaphthalene
CID 72543334
2-methyl-6-[(E)-2-(4-methylphenyl)ethenyl]pyridine
CID 18763193
2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine
CID 59500086
4-methyl-N-[4-[2-[6-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 58635015
2,3-bis[2-(4-methylphenyl)ethenyl]naphthalene;ethane
CID 90817407
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
2,7-dimethylnaphthalene;1-methyl-4-(4-methylphenoxy)benzene;4-methyl-N-(4-methylphenyl)aniline;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 161231470
4-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]phenol
CID 143748192
1,2-dichloro-4-[(Z)-2-(4-methylphenyl)ethenyl]benzene
CID 129289672

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline?
The IUPAC name of 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline (CID 72543278) is 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline?
The canonical SMILES for 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline is Cc1ccc(C=Cc2cc3ccc(Sc4ccc5cc(C=Cc6ccc(C)cc6)ncc5c4)cc3cn2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline?
The InChIKey is HIZPHLDCICGVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2S/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3.
What are the key properties of 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline?
3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline has a molecular weight of 520.70 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethenyl]-7-[3-[2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]sulfanylisoquinoline is sourced from PubChem (CID 72543278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).