2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile

C51H25F6N3O2 — CID 137393381

IUPAC2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)37-14-9-15-38(51(55,56)57)45(37)36-25-41(59-39-16-5-1-10-28(39)32-20-22-34-30-12-3-7-18-43(30)61-48(34)46(32)59)27(26-58)24-42(36)60-40-17-6-2-11-29(40)33-21-23-35-31-13-4-8-19-44(31)62-49(35)47(33)60/h1-25H
InChIKeyDXPRVVJLPVDUHH-UHFFFAOYSA-N
MW825.77 g/mol
LogP15.26
Rot. Bonds3

About 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile

2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137393381) has the molecular formula C51H25F6N3O2 and a molecular weight of 825.77 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID137393381
Molecular FormulaC51H25F6N3O2
Molecular Weight825.77 g/mol
Exact Mass825.19
IUPAC Name2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)37-14-9-15-38(51(55,56)57)45(37)36-25-41(59-39-16-5-1-10-28(39)32-20-22-34-30-12-3-7-18-43(30)61-48(34)46(32)59)27(26-58)24-42(36)60-40-17-6-2-11-29(40)33-21-23-35-31-13-4-8-19-44(31)62-49(35)47(33)60/h1-25H
InChIKeyDXPRVVJLPVDUHH-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 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 137393381) is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DXPRVVJLPVDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F6N3O2/c52-50(53,54)37-14-9-15-38(51(55,56)57)45(37)36-25-41(59-39-16-5-1-10-28(39)32-20-22-34-30-12-3-7-18-43(30)61-48(34)46(32)59)27(26-58)24-42(36)60-40-17-6-2-11-29(40)33-21-23-35-31-13-4-8-19-44(31)62-49(35)47(33)60/h1-25H.
What are the key properties of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-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 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137393381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).