(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C61H45F4NO — CID 145366058

IUPAC(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1
InChIInChI=1S/C61H45F4NO/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42/h5-37H,1-4H3/b55-40+,56-41+,60-57+
InChIKeyAZXYQESGVUGGGM-QJPKFPCKSA-N
MW884.03 g/mol
LogP16.25
Rot. Bonds10

About (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 145366058) has the molecular formula C61H45F4NO and a molecular weight of 884.03 g/mol. Its IUPAC name is (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID145366058
Molecular FormulaC61H45F4NO
Molecular Weight884.03 g/mol
Exact Mass883.34
IUPAC Name(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1
InChIInChI=1S/C61H45F4NO/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42/h5-37H,1-4H3/b55-40+,56-41+,60-57+
InChIKeyAZXYQESGVUGGGM-QJPKFPCKSA-N
XLogP16.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.03
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde with MolForge

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Related Compounds

[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane
CID 145366057
2-methyl-1,4,6,7,8,9-hexakis-phenyl-2H-phenanthridin-3-one
CID 123334022

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 145366058) is (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is CC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1.
What is the InChIKey of (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is AZXYQESGVUGGGM-QJPKFPCKSA-N. The full InChI is InChI=1S/C61H45F4NO/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42/h5-37H,1-4H3/b55-40+,56-41+,60-57+.
What are the key properties of (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 884.03 g/mol, XLogP of 16.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 145366058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).