1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole

C59H46N2 — CID 89144239

IUPAC1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole
SMILESCC1CC=CC=C1c1c2cc(-n3c(-c4ccccc4)ccc3-c3ccccc3)ccc2c(-c2ccccc2)c2cc(-n3c(-c4ccccc4)ccc3C3C=CC=CC3)ccc12
InChIInChI=1S/C59H46N2/c1-41-19-17-18-30-49(41)59-51-34-32-47(60-54(42-20-7-2-8-21-42)35-36-55(60)43-22-9-3-10-23-43)39-52(51)58(46-28-15-6-16-29-46)50-33-31-48(40-53(50)59)61-56(44-24-11-4-12-25-44)37-38-57(61)45-26-13-5-14-27-45/h2-18,20-22,24-41,43H,19,23H2,1H3
InChIKeyQFUCMXMJTQMNSB-UHFFFAOYSA-N
MW783.03 g/mol
LogP15.82
Rot. Bonds8

About 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole

1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole (PubChem CID 89144239) has the molecular formula C59H46N2 and a molecular weight of 783.03 g/mol. Its IUPAC name is 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole.

Molecular Properties

Compound Name1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole
PubChem CID89144239
Molecular FormulaC59H46N2
Molecular Weight783.03 g/mol
Exact Mass782.37
IUPAC Name1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole
SMILESCC1CC=CC=C1c1c2cc(-n3c(-c4ccccc4)ccc3-c3ccccc3)ccc2c(-c2ccccc2)c2cc(-n3c(-c4ccccc4)ccc3C3C=CC=CC3)ccc12
InChIInChI=1S/C59H46N2/c1-41-19-17-18-30-49(41)59-51-34-32-47(60-54(42-20-7-2-8-21-42)35-36-55(60)43-22-9-3-10-23-43)39-52(51)58(46-28-15-6-16-29-46)50-33-31-48(40-53(50)59)61-56(44-24-11-4-12-25-44)37-38-57(61)45-26-13-5-14-27-45/h2-18,20-22,24-41,43H,19,23H2,1H3
InChIKeyQFUCMXMJTQMNSB-UHFFFAOYSA-N
XLogP15.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
1-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-(5-methylcyclohex-2-en-1-yl)-5-phenylpyrrole
CID 89144322
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
N-(4-carbazol-9-ylphenyl)-N-[4-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)phenyl]-4-phenylaniline
CID 88572392
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
6-[2-[2-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)phenyl]phenyl]-9-phenylpyrido[2,3-b]indole
CID 137467005
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
CID 155064850
2-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-[4-[3-[3-[4-[3-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-phenylphenyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 149206255
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
5-bromo-3-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylcarbazole
CID 146177448
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole?
The IUPAC name of 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole (CID 89144239) is 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole.
What is the SMILES notation for 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole?
The canonical SMILES for 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole is CC1CC=CC=C1c1c2cc(-n3c(-c4ccccc4)ccc3-c3ccccc3)ccc2c(-c2ccccc2)c2cc(-n3c(-c4ccccc4)ccc3C3C=CC=CC3)ccc12.
What is the InChIKey of 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole?
The InChIKey is QFUCMXMJTQMNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2/c1-41-19-17-18-30-49(41)59-51-34-32-47(60-54(42-20-7-2-8-21-42)35-36-55(60)43-22-9-3-10-23-43)39-52(51)58(46-28-15-6-16-29-46)50-33-31-48(40-53(50)59)61-56(44-24-11-4-12-25-44)37-38-57(61)45-26-13-5-14-27-45/h2-18,20-22,24-41,43H,19,23H2,1H3.
What are the key properties of 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole?
1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole has a molecular weight of 783.03 g/mol, XLogP of 15.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole is sourced from PubChem (CID 89144239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).