(3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole

C74H55F2N3 — CID 88966317

About (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole

(3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole (PubChem CID 88966317) has the molecular formula C74H55F2N3 and a molecular weight of 1024.27 g/mol. Its IUPAC name is (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole.

Molecular Properties

• Compound Name: (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole
• PubChem CID: 88966317
• Molecular Formula: C74H55F2N3
• Molecular Weight: 1024.27 g/mol
• Exact Mass: 1023.44
• IUPAC Name: (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole
• SMILES: C=C(F)/C=C\C(=C)n1c2ccccc2c2cc(-n3cc(/C=c4/ccc5c6c(ccc(C)c46)cc4c(C)c(-c6ccccc6)n(-c6ccc(/C=C\c7ccc(F)cc7)c(-c7ccccc7C)c6)c45)c(C)c3-c3ccccc3)ccc21
• InChI: InChI=1S/C74H55F2N3/c1-46-17-13-14-22-62(46)66-44-61(37-33-53(66)32-28-52-29-35-59(76)36-30-52)79-73(55-20-11-8-12-21-55)51(6)65-42-57-31-25-47(2)70-56(34-39-64(71(57)70)74(65)79)41-58-45-77(72(50(58)5)54-18-9-7-10-19-54)60-38-40-69-67(43-60)63-23-15-16-24-68(63)78(69)49(4)27-26-48(3)75/h7-45H,3-4H2,1-2,5-6H3/b27-26-,32-28-,56-41-
• InChIKey: FXWNSRWKVSPDKC-VAEJDPNBSA-N
• XLogP: 19.44
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.27
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole?

The IUPAC name of (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole (CID 88966317) is (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole.

What is the SMILES notation for (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole?

The canonical SMILES for (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole is C=C(F)/C=C\C(=C)n1c2ccccc2c2cc(-n3cc(/C=c4/ccc5c6c(ccc(C)c46)cc4c(C)c(-c6ccccc6)n(-c6ccc(/C=C\c7ccc(F)cc7)c(-c7ccccc7C)c6)c45)c(C)c3-c3ccccc3)ccc21.

What is the InChIKey of (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole?

The InChIKey is FXWNSRWKVSPDKC-VAEJDPNBSA-N. The full InChI is InChI=1S/C74H55F2N3/c1-46-17-13-14-22-62(46)66-44-61(37-33-53(66)32-28-52-29-35-59(76)36-30-52)79-73(55-20-11-8-12-21-55)51(6)65-42-57-31-25-47(2)70-56(34-39-64(71(57)70)74(65)79)41-58-45-77(72(50(58)5)54-18-9-7-10-19-54)60-38-40-69-67(43-60)63-23-15-16-24-68(63)78(69)49(4)27-26-48(3)75/h7-45H,3-4H2,1-2,5-6H3/b27-26-,32-28-,56-41-.

What are the key properties of (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole?

(3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole has a molecular weight of 1024.27 g/mol, XLogP of 19.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole is sourced from PubChem (CID 88966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).