4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile

C49H37N5 — CID 142385208

IUPAC4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESC/C=C\C=C(/C=C\C)C1(c2cccnc2)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccc(C)cc5)nc(-c5ccc(C#N)cc5)n4)cc3)cccc21
InChIInChI=1S/C49H37N5/c1-4-6-12-39(11-5-2)49(40-13-10-30-51-32-40)43-16-8-7-14-42(43)45-41(15-9-17-44(45)49)35-26-28-38(29-27-35)48-53-46(36-22-18-33(3)19-23-36)52-47(54-48)37-24-20-34(31-50)21-25-37/h4-30,32H,1-3H3/b6-4-,11-5-,39-12+
InChIKeyFHLCBPCVSSVAGD-VOPORLDDSA-N
MW695.87 g/mol
LogP11.51
Rot. Bonds8

About 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 142385208) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID142385208
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESC/C=C\C=C(/C=C\C)C1(c2cccnc2)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccc(C)cc5)nc(-c5ccc(C#N)cc5)n4)cc3)cccc21
InChIInChI=1S/C49H37N5/c1-4-6-12-39(11-5-2)49(40-13-10-30-51-32-40)43-16-8-7-14-42(43)45-41(15-9-17-44(45)49)35-26-28-38(29-27-35)48-53-46(36-22-18-33(3)19-23-36)52-47(54-48)37-24-20-34(31-50)21-25-37/h4-30,32H,1-3H3/b6-4-,11-5-,39-12+
InChIKeyFHLCBPCVSSVAGD-VOPORLDDSA-N
XLogP11.51
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z)-2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-9-phenylfluoren-9-yl]penta-1,3-dien-1-amine
CID 142385245
5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440440
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146632776
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
4-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
4-[10-[4-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]benzonitrile
CID 171588857
2,4-bis(9,9-dimethylfluoren-4-yl)-6-(4-methylphenyl)-1,3,5-triazine
CID 126543875
2,4-diphenyl-6-[3-[3-(9-phenyl-9-pyridin-3-ylfluoren-4-yl)phenyl]phenyl]pyrimidine
CID 142385241
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765164
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
4-(2-pyridin-3-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl)benzonitrile
CID 130267974

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 142385208) is 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile is C/C=C\C=C(/C=C\C)C1(c2cccnc2)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccc(C)cc5)nc(-c5ccc(C#N)cc5)n4)cc3)cccc21.
What is the InChIKey of 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is FHLCBPCVSSVAGD-VOPORLDDSA-N. The full InChI is InChI=1S/C49H37N5/c1-4-6-12-39(11-5-2)49(40-13-10-30-51-32-40)43-16-8-7-14-42(43)45-41(15-9-17-44(45)49)35-26-28-38(29-27-35)48-53-46(36-22-18-33(3)19-23-36)52-47(54-48)37-24-20-34(31-50)21-25-37/h4-30,32H,1-3H3/b6-4-,11-5-,39-12+.
What are the key properties of 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 695.87 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 142385208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).