2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole

C38H31N — CID 166512404

IUPAC2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole
SMILESC/C=C/c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C38H31N/c1-3-13-29-22-26-33(27-23-29)38-36(31-16-9-5-10-17-31)35(30-14-7-4-8-15-30)37(32-24-20-28(2)21-25-32)39(38)34-18-11-6-12-19-34/h3-27H,1-2H3/b13-3+
InChIKeyIFEZUAGRKZTXGO-QLKAYGNNSA-N
MW501.67 g/mol
LogP10.49
Rot. Bonds6

About 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole

2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole (PubChem CID 166512404) has the molecular formula C38H31N and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole
PubChem CID166512404
Molecular FormulaC38H31N
Molecular Weight501.67 g/mol
Exact Mass501.25
IUPAC Name2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole
SMILESC/C=C/c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C38H31N/c1-3-13-29-22-26-33(27-23-29)38-36(31-16-9-5-10-17-31)35(30-14-7-4-8-15-30)37(32-24-20-28(2)21-25-32)39(38)34-18-11-6-12-19-34/h3-27H,1-2H3/b13-3+
InChIKeyIFEZUAGRKZTXGO-QLKAYGNNSA-N
XLogP10.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole?
The IUPAC name of 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole (CID 166512404) is 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole.
What is the SMILES notation for 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole?
The canonical SMILES for 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole is C/C=C/c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole?
The InChIKey is IFEZUAGRKZTXGO-QLKAYGNNSA-N. The full InChI is InChI=1S/C38H31N/c1-3-13-29-22-26-33(27-23-29)38-36(31-16-9-5-10-17-31)35(30-14-7-4-8-15-30)37(32-24-20-28(2)21-25-32)39(38)34-18-11-6-12-19-34/h3-27H,1-2H3/b13-3+.
What are the key properties of 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole?
2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole has a molecular weight of 501.67 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3,4-triphenyl-5-[4-[(E)-prop-1-enyl]phenyl]pyrrole is sourced from PubChem (CID 166512404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).