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

C50H26F3N3O2 — CID 137386459

IUPAC2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)28-25-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)36(27-54)41(26-28)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H
InChIKeyDFVLDHDFCNCPKE-UHFFFAOYSA-N
MW757.77 g/mol
LogP14.24
Rot. Bonds3

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

2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386459) has the molecular formula C50H26F3N3O2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386459
Molecular FormulaC50H26F3N3O2
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)28-25-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)36(27-54)41(26-28)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H
InChIKeyDFVLDHDFCNCPKE-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 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386459) is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DFVLDHDFCNCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)28-25-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)36(27-54)41(26-28)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H.
What are the key properties of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[3,2-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[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).