2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

C50H26F3N3O2 — CID 137386458

IUPAC2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H
InChIKeyXCYZQJXNBXVJTF-UHFFFAOYSA-N
MW757.77 g/mol
LogP14.24
Rot. Bonds3

About 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386458) has the molecular formula C50H26F3N3O2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386458
Molecular FormulaC50H26F3N3O2
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H
InChIKeyXCYZQJXNBXVJTF-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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Related Compounds

2-Methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1-benzofuran-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 58554697
2-[4-[2-[2-(4-Carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-6-fluoro-1,3-benzoxazole
CID 59228421
2-[4-[2-[2-(4-Carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-5-fluoro-1,3-benzoxazole
CID 59228485
2-[4-[2-[2-(4-Carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-4-fluoro-1,3-benzoxazole
CID 59228512
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-N-(4-fluorophenyl)aniline
CID 66585165
N-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-4-carbazol-9-yl-N-(4-fluorophenyl)aniline
CID 66585365
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 68230340
9-[3-[9-[7-(Trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 71278345
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-[6-(trifluoromethyl)dibenzofuran-4-yl]carbazol-3-yl]phenyl]aniline
CID 90321257
2-[4-[2-[6-(4-Carbazol-9-ylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-5-fluoro-1,3-benzoxazole
CID 117709061
N-[4-(11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]-N-(2-fluoro-4,6-diphenylphenyl)dibenzofuran-4-amine
CID 118371198
N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine
CID 118371202

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386458) is 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XCYZQJXNBXVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H.
What are the key properties of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(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 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).