2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole

C28H22IN — CID 145108250

IUPAC2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole
SMILESCc1ccc(-c2[nH]c(C3=CC=IC=C3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H22IN/c1-20-12-14-23(15-13-20)27-25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)28(30-27)24-16-18-29-19-17-24/h2-19,30H,1H3
InChIKeyYOPZFMZVPVDMMW-UHFFFAOYSA-N
MW499.40 g/mol
LogP8.01
Rot. Bonds4

About 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole

2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole (PubChem CID 145108250) has the molecular formula C28H22IN and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole.

Molecular Properties

Compound Name2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole
PubChem CID145108250
Molecular FormulaC28H22IN
Molecular Weight499.40 g/mol
Exact Mass499.08
IUPAC Name2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole
SMILESCc1ccc(-c2[nH]c(C3=CC=IC=C3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H22IN/c1-20-12-14-23(15-13-20)27-25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)28(30-27)24-16-18-29-19-17-24/h2-19,30H,1H3
InChIKeyYOPZFMZVPVDMMW-UHFFFAOYSA-N
XLogP8.01
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 158996329
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
3,4,5-triphenyl-1H-pyrrol-2-amine
CID 172835095
2-chloro-3,4,5-triphenyl-1H-pyrrole
CID 174984725
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
3-(4-tert-butylphenyl)-2-phenyl-1H-indole
CID 12065981
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995

Frequently Asked Questions

What is the IUPAC name of 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole?
The IUPAC name of 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole (CID 145108250) is 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole.
What is the SMILES notation for 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole?
The canonical SMILES for 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole is Cc1ccc(-c2[nH]c(C3=CC=IC=C3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole?
The InChIKey is YOPZFMZVPVDMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22IN/c1-20-12-14-23(15-13-20)27-25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)28(30-27)24-16-18-29-19-17-24/h2-19,30H,1H3.
What are the key properties of 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole?
2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole has a molecular weight of 499.40 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole is sourced from PubChem (CID 145108250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).