(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile

C37H27N — CID 144924807

IUPAC(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile
SMILESC=C(/C=C\CC#N)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C37H27N/c1-27(13-11-12-24-38)29-20-22-33-34-23-21-30(28-14-5-2-6-15-28)26-36(34)37(35(33)25-29,31-16-7-3-8-17-31)32-18-9-4-10-19-32/h2-11,13-23,25-26H,1,12H2/b13-11-
InChIKeyYZIRARRCNRJPDA-QBFSEMIESA-N
MW485.63 g/mol
LogP9.20
Rot. Bonds6

About (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile

(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile (PubChem CID 144924807) has the molecular formula C37H27N and a molecular weight of 485.63 g/mol. Its IUPAC name is (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile
PubChem CID144924807
Molecular FormulaC37H27N
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile
SMILESC=C(/C=C\CC#N)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C37H27N/c1-27(13-11-12-24-38)29-20-22-33-34-23-21-30(28-14-5-2-6-15-28)26-36(34)37(35(33)25-29,31-16-7-3-8-17-31)32-18-9-4-10-19-32/h2-11,13-23,25-26H,1,12H2/b13-11-
InChIKeyYZIRARRCNRJPDA-QBFSEMIESA-N
XLogP9.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile
CID 144924661
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
2-[7-(3,5-diphenylphenyl)-9,9-diphenylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170441832
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
(3E,5Z)-6-amino-4-[6-(9,9-diphenylfluoren-2-yl)-2-pyridinyl]hexa-3,5-dienenitrile
CID 144924992
2-iodo-7,9,9-triphenylfluorene
CID 149383994
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile (CID 144924807) is (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile is C=C(/C=C\CC#N)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile?
The InChIKey is YZIRARRCNRJPDA-QBFSEMIESA-N. The full InChI is InChI=1S/C37H27N/c1-27(13-11-12-24-38)29-20-22-33-34-23-21-30(28-14-5-2-6-15-28)26-36(34)37(35(33)25-29,31-16-7-3-8-17-31)32-18-9-4-10-19-32/h2-11,13-23,25-26H,1,12H2/b13-11-.
What are the key properties of (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile?
(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile has a molecular weight of 485.63 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile is sourced from PubChem (CID 144924807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).