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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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).