3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine

C43H29NS — CID 59357514

IUPAC3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine
SMILESc1ccc(C(=C2C(=C(c3ccccc3)c3ccccc3)C(c3cc4ccccc4s3)=C2c2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C43H29NS/c1-5-16-30(17-6-1)38(31-18-7-2-8-19-31)42-40(35-25-15-27-44-29-35)41(37-28-34-24-13-14-26-36(34)45-37)43(42)39(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-29H
InChIKeyYPLFZQVNKQKJSN-UHFFFAOYSA-N
MW591.78 g/mol
LogP11.22
Rot. Bonds6

About 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine

3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine (PubChem CID 59357514) has the molecular formula C43H29NS and a molecular weight of 591.78 g/mol. Its IUPAC name is 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine.

Molecular Properties

Compound Name3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine
PubChem CID59357514
Molecular FormulaC43H29NS
Molecular Weight591.78 g/mol
Exact Mass591.20
IUPAC Name3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine
SMILESc1ccc(C(=C2C(=C(c3ccccc3)c3ccccc3)C(c3cc4ccccc4s3)=C2c2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C43H29NS/c1-5-16-30(17-6-1)38(31-18-7-2-8-19-31)42-40(35-25-15-27-44-29-35)41(37-28-34-24-13-14-26-36(34)45-37)43(42)39(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-29H
InChIKeyYPLFZQVNKQKJSN-UHFFFAOYSA-N
XLogP11.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-methyl-1-benzothiophen-2-yl)pyridine
CID 122397868
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621
2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
2-(1-benzothiophen-2-yl)-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146186744
2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163807686
2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene
CID 58130437
3-[5-[5-[5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyridine
CID 102393188
3-(3,5-diphenylphenyl)pyridine
CID 141411458

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine?
The IUPAC name of 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine (CID 59357514) is 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine.
What is the SMILES notation for 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine?
The canonical SMILES for 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine is c1ccc(C(=C2C(=C(c3ccccc3)c3ccccc3)C(c3cc4ccccc4s3)=C2c2cccnc2)c2ccccc2)cc1.
What is the InChIKey of 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine?
The InChIKey is YPLFZQVNKQKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29NS/c1-5-16-30(17-6-1)38(31-18-7-2-8-19-31)42-40(35-25-15-27-44-29-35)41(37-28-34-24-13-14-26-36(34)45-37)43(42)39(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-29H.
What are the key properties of 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine?
3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine has a molecular weight of 591.78 g/mol, XLogP of 11.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dibenzhydrylidene-2-(1-benzothiophen-2-yl)cyclobuten-1-yl]pyridine is sourced from PubChem (CID 59357514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).