3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile

C50H26F3N3O2 — CID 137386641

IUPAC3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)30-11-9-10-29(26-30)45-39(55-37-16-5-1-12-31(37)33-20-22-43-46(48(33)55)35-14-3-7-18-41(35)57-43)24-28(27-54)25-40(45)56-38-17-6-2-13-32(38)34-21-23-44-47(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H
InChIKeyXAWHGKUHOZTGDZ-UHFFFAOYSA-N
MW757.77 g/mol
LogP14.24
Rot. Bonds3

About 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile

3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386641) has the molecular formula C50H26F3N3O2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386641
Molecular FormulaC50H26F3N3O2
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)30-11-9-10-29(26-30)45-39(55-37-16-5-1-12-31(37)33-20-22-43-46(48(33)55)35-14-3-7-18-41(35)57-43)24-28(27-54)25-40(45)56-38-17-6-2-13-32(38)34-21-23-44-47(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H
InChIKeyXAWHGKUHOZTGDZ-UHFFFAOYSA-N
XLogP14.24
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 137386641) is 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XAWHGKUHOZTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)30-11-9-10-29(26-30)45-39(55-37-16-5-1-12-31(37)33-20-22-43-46(48(33)55)35-14-3-7-18-41(35)57-43)24-28(27-54)25-40(45)56-38-17-6-2-13-32(38)34-21-23-44-47(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H.
What are the key properties of 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 757.77 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).