2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile

C58H28F6N4O2 — CID 139553739

IUPAC2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C(F)(F)F)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C58H28F6N4O2/c59-57(60,61)51-49(33-15-3-1-13-31(33)29-65)53(67-41-21-9-5-19-39(41)47-43(67)27-25-37-35-17-7-11-23-45(35)69-55(37)47)52(58(62,63)64)54(50(51)34-16-4-2-14-32(34)30-66)68-42-22-10-6-20-40(42)48-44(68)28-26-38-36-18-8-12-24-46(36)70-56(38)48/h1-28H
InChIKeyHISWINJUJRJXTO-UHFFFAOYSA-N
MW926.88 g/mol
LogP16.79
Rot. Bonds4

About 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile

2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139553739) has the molecular formula C58H28F6N4O2 and a molecular weight of 926.88 g/mol. Its IUPAC name is 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID139553739
Molecular FormulaC58H28F6N4O2
Molecular Weight926.88 g/mol
Exact Mass926.21
IUPAC Name2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C(F)(F)F)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C58H28F6N4O2/c59-57(60,61)51-49(33-15-3-1-13-31(33)29-65)53(67-41-21-9-5-19-39(41)47-43(67)27-25-37-35-17-7-11-23-45(35)69-55(37)47)52(58(62,63)64)54(50(51)34-16-4-2-14-32(34)30-66)68-42-22-10-6-20-40(42)48-44(68)28-26-38-36-18-8-12-24-46(36)70-56(38)48/h1-28H
InChIKeyHISWINJUJRJXTO-UHFFFAOYSA-N
XLogP16.79
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.88
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 139553739) is 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C(F)(F)F)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2C#N)c1C(F)(F)F.
What is the InChIKey of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HISWINJUJRJXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H28F6N4O2/c59-57(60,61)51-49(33-15-3-1-13-31(33)29-65)53(67-41-21-9-5-19-39(41)47-43(67)27-25-37-35-17-7-11-23-45(35)69-55(37)47)52(58(62,63)64)54(50(51)34-16-4-2-14-32(34)30-66)68-42-22-10-6-20-40(42)48-44(68)28-26-38-36-18-8-12-24-46(36)70-56(38)48/h1-28H.
What are the key properties of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 926.88 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)-3,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139553739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).