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

C51H25F6N3O2 — CID 134473301

IUPAC2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)28-17-18-29(37(25-28)51(55,56)57)27-23-42(59-38-13-5-1-11-34(38)46-40(59)21-19-32-30-9-3-7-15-44(30)61-48(32)46)36(26-58)43(24-27)60-39-14-6-2-12-35(39)47-41(60)22-20-33-31-10-4-8-16-45(31)62-49(33)47/h1-25H
InChIKeyFLIMELDKAOJTAS-UHFFFAOYSA-N
MW825.77 g/mol
LogP15.26
Rot. Bonds3

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

2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134473301) has the molecular formula C51H25F6N3O2 and a molecular weight of 825.77 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134473301
Molecular FormulaC51H25F6N3O2
Molecular Weight825.77 g/mol
Exact Mass825.19
IUPAC Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)28-17-18-29(37(25-28)51(55,56)57)27-23-42(59-38-13-5-1-11-34(38)46-40(59)21-19-32-30-9-3-7-15-44(30)61-48(32)46)36(26-58)43(24-27)60-39-14-6-2-12-35(39)47-41(60)22-20-33-31-10-4-8-16-45(31)62-49(33)47/h1-25H
InChIKeyFLIMELDKAOJTAS-UHFFFAOYSA-N
XLogP15.26
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.77
LogP ≤ 515.26
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-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 134473301) is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is FLIMELDKAOJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F6N3O2/c52-50(53,54)28-17-18-29(37(25-28)51(55,56)57)27-23-42(59-38-13-5-1-11-34(38)46-40(59)21-19-32-30-9-3-7-15-44(30)61-48(32)46)36(26-58)43(24-27)60-39-14-6-2-12-35(39)47-41(60)22-20-33-31-10-4-8-16-45(31)62-49(33)47/h1-25H.
What are the key properties of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 825.77 g/mol, XLogP of 15.26, 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-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134473301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).