3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile

C50H30F3N3O2 — CID 138499203

IUPAC3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile
SMILESC/C=C\C=C(/C(c1c(C#N)cccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21)C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C50H30F3N3O2/c1-2-3-18-41(56-37-20-9-5-17-35(37)46-40(56)27-25-33-31-15-7-11-23-43(31)58-49(33)46)47(50(51,52)53)44-29(28-54)13-12-21-38(44)55-36-19-8-4-16-34(36)45-39(55)26-24-32-30-14-6-10-22-42(30)57-48(32)45/h2-27,47H,1H3/b3-2-,41-18+
InChIKeyNYHRJHSOOGYLTB-UVNXCDDZSA-N
MW761.80 g/mol
LogP14.33
Rot. Bonds5

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile (PubChem CID 138499203) has the molecular formula C50H30F3N3O2 and a molecular weight of 761.80 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile
PubChem CID138499203
Molecular FormulaC50H30F3N3O2
Molecular Weight761.80 g/mol
Exact Mass761.23
IUPAC Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile
SMILESC/C=C\C=C(/C(c1c(C#N)cccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21)C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C50H30F3N3O2/c1-2-3-18-41(56-37-20-9-5-17-35(37)46-40(56)27-25-33-31-15-7-11-23-43(31)58-49(33)46)47(50(51,52)53)44-29(28-54)13-12-21-38(44)55-36-19-8-4-16-34(36)45-39(55)26-24-32-30-14-6-10-22-42(30)57-48(32)45/h2-27,47H,1H3/b3-2-,41-18+
InChIKeyNYHRJHSOOGYLTB-UVNXCDDZSA-N
XLogP14.33
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.80
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile?
The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile (CID 138499203) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile?
The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile is C/C=C\C=C(/C(c1c(C#N)cccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21)C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile?
The InChIKey is NYHRJHSOOGYLTB-UVNXCDDZSA-N. The full InChI is InChI=1S/C50H30F3N3O2/c1-2-3-18-41(56-37-20-9-5-17-35(37)46-40(56)27-25-33-31-15-7-11-23-43(31)58-49(33)46)47(50(51,52)53)44-29(28-54)13-12-21-38(44)55-36-19-8-4-16-34(36)45-39(55)26-24-32-30-14-6-10-22-42(30)57-48(32)45/h2-27,47H,1H3/b3-2-,41-18+.
What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile?
3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile has a molecular weight of 761.80 g/mol, XLogP of 14.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[(3E,5Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)-1,1,1-trifluorohepta-3,5-dien-2-yl]benzonitrile is sourced from PubChem (CID 138499203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).