2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile

C30H18F6N2O — CID 73454080

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(C=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C30H18F6N2O/c1-39-24-9-7-23(8-10-24)38-27-5-3-2-4-25(27)26-13-18(6-11-28(26)38)12-20(17-37)19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h2-16H,1H3
InChIKeyFIUNEJYXZXEEBW-UHFFFAOYSA-N
MW536.48 g/mol
LogP8.89
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile

2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile (PubChem CID 73454080) has the molecular formula C30H18F6N2O and a molecular weight of 536.48 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile
PubChem CID73454080
Molecular FormulaC30H18F6N2O
Molecular Weight536.48 g/mol
Exact Mass536.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(C=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C30H18F6N2O/c1-39-24-9-7-23(8-10-24)38-27-5-3-2-4-25(27)26-13-18(6-11-28(26)38)12-20(17-37)19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h2-16H,1H3
InChIKeyFIUNEJYXZXEEBW-UHFFFAOYSA-N
XLogP8.89
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-Methoxyphenyl)ethyl]-2,8-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126325
3-(5-Amino-4-methyl-3-pyridinyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
CID 137375909
3-(3-Amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
CID 138494685
5-[(Z)-2-(4-Methoxyphenyl)vinyl]-2,8-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224916
N-(2-carbazol-9-ylethyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 9820170
3-carbazol-9-yl-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 9951389
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 244153
9-(4-Methoxyphenyl)carbazole
CID 3110802
3-[6-(3-Cyanophenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
CID 155518850
1-(9-ethyl-9H-carbazol-3-yl)-N-(2-methoxybenzyl)methanamine
CID 2250650
4-Carbazol-9-yl-N-[2-(4-methoxyphenyl)ethyl]-N-methyl (perfluorobutyl)amine
CID 17958503
3-[2-[4-(4-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 9977657

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile (CID 73454080) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile is COc1ccc(-n2c3ccccc3c3cc(C=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile?
The InChIKey is FIUNEJYXZXEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O/c1-39-24-9-7-23(8-10-24)38-27-5-3-2-4-25(27)26-13-18(6-11-28(26)38)12-20(17-37)19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h2-16H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile has a molecular weight of 536.48 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 73454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).