9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile

C45H31FN2O — CID 121297504

IUPAC9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile
SMILESC=C(/C=C\C=C/C)C1(c2ccccc2)c2ccccc2Oc2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(F)cc3)cc21
InChIInChI=1S/C45H31FN2O/c1-3-4-6-11-30(2)45(34-12-7-5-8-13-34)39-14-9-10-15-43(39)49-44-25-18-33(28-40(44)45)32-17-24-42-38(27-32)37-26-31(29-47)16-23-41(37)48(42)36-21-19-35(46)20-22-36/h3-28H,2H2,1H3/b4-3-,11-6-
InChIKeyOMKJPJBQESGPJL-ZRTVSTLASA-N
MW634.75 g/mol
LogP11.59
Rot. Bonds6

About 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile

9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile (PubChem CID 121297504) has the molecular formula C45H31FN2O and a molecular weight of 634.75 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile
PubChem CID121297504
Molecular FormulaC45H31FN2O
Molecular Weight634.75 g/mol
Exact Mass634.24
IUPAC Name9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile
SMILESC=C(/C=C\C=C/C)C1(c2ccccc2)c2ccccc2Oc2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(F)cc3)cc21
InChIInChI=1S/C45H31FN2O/c1-3-4-6-11-30(2)45(34-12-7-5-8-13-34)39-14-9-10-15-43(39)49-44-25-18-33(28-40(44)45)32-17-24-42-38(27-32)37-26-31(29-47)16-23-41(37)48(42)36-21-19-35(46)20-22-36/h3-28H,2H2,1H3/b4-3-,11-6-
InChIKeyOMKJPJBQESGPJL-ZRTVSTLASA-N
XLogP11.59
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile (CID 121297504) is 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile is C=C(/C=C\C=C/C)C1(c2ccccc2)c2ccccc2Oc2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(F)cc3)cc21.
What is the InChIKey of 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile?
The InChIKey is OMKJPJBQESGPJL-ZRTVSTLASA-N. The full InChI is InChI=1S/C45H31FN2O/c1-3-4-6-11-30(2)45(34-12-7-5-8-13-34)39-14-9-10-15-43(39)49-44-25-18-33(28-40(44)45)32-17-24-42-38(27-32)37-26-31(29-47)16-23-41(37)48(42)36-21-19-35(46)20-22-36/h3-28H,2H2,1H3/b4-3-,11-6-.
What are the key properties of 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile?
9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile has a molecular weight of 634.75 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenylxanthen-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 121297504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).