2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole

C48H35N — CID 89144491

IUPAC2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
SMILESC1=CCC(c2ccc(-c3ccccc3)n2-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)C=C1
InChIInChI=1S/C48H35N/c1-5-15-34(16-6-1)35-25-27-39(28-26-35)48-42-24-14-13-23-41(42)47(38-21-11-4-12-22-38)43-30-29-40(33-44(43)48)49-45(36-17-7-2-8-18-36)31-32-46(49)37-19-9-3-10-20-37/h1-19,21-33,37H,20H2
InChIKeyNINJGYDMPGRHKV-UHFFFAOYSA-N
MW625.82 g/mol
LogP13.05
Rot. Bonds6

About 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole

2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole (PubChem CID 89144491) has the molecular formula C48H35N and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
PubChem CID89144491
Molecular FormulaC48H35N
Molecular Weight625.82 g/mol
Exact Mass625.28
IUPAC Name2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
SMILESC1=CCC(c2ccc(-c3ccccc3)n2-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)C=C1
InChIInChI=1S/C48H35N/c1-5-15-34(16-6-1)35-25-27-39(28-26-35)48-42-24-14-13-23-41(42)47(38-21-11-4-12-22-38)43-30-29-40(33-44(43)48)49-45(36-17-7-2-8-18-36)31-32-46(49)37-19-9-3-10-20-37/h1-19,21-33,37H,20H2
InChIKeyNINJGYDMPGRHKV-UHFFFAOYSA-N
XLogP13.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole (CID 89144491) is 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole is C1=CCC(c2ccc(-c3ccccc3)n2-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole?
The InChIKey is NINJGYDMPGRHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N/c1-5-15-34(16-6-1)35-25-27-39(28-26-35)48-42-24-14-13-23-41(42)47(38-21-11-4-12-22-38)43-30-29-40(33-44(43)48)49-45(36-17-7-2-8-18-36)31-32-46(49)37-19-9-3-10-20-37/h1-19,21-33,37H,20H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole?
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole has a molecular weight of 625.82 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole is sourced from PubChem (CID 89144491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).