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

C51H25F6N3O2 — CID 137393396

IUPAC4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)35-14-9-15-36(51(55,56)57)45(35)34-25-40(60-38-17-6-2-11-29(38)31-21-23-44-47(49(31)60)33-13-4-8-19-42(33)62-44)39(24-27(34)26-58)59-37-16-5-1-10-28(37)30-20-22-43-46(48(30)59)32-12-3-7-18-41(32)61-43/h1-25H
InChIKeyDXSACJVXYYBOPV-UHFFFAOYSA-N
MW825.77 g/mol
LogP15.26
Rot. Bonds3

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

4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137393396) has the molecular formula C51H25F6N3O2 and a molecular weight of 825.77 g/mol. Its IUPAC name is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID137393396
Molecular FormulaC51H25F6N3O2
Molecular Weight825.77 g/mol
Exact Mass825.19
IUPAC Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C51H25F6N3O2/c52-50(53,54)35-14-9-15-36(51(55,56)57)45(35)34-25-40(60-38-17-6-2-11-29(38)31-21-23-44-47(49(31)60)33-13-4-8-19-42(33)62-44)39(24-27(34)26-58)59-37-16-5-1-10-28(37)30-20-22-43-46(48(30)59)32-12-3-7-18-41(32)61-43/h1-25H
InChIKeyDXSACJVXYYBOPV-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 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 137393396) is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DXSACJVXYYBOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F6N3O2/c52-50(53,54)35-14-9-15-36(51(55,56)57)45(35)34-25-40(60-38-17-6-2-11-29(38)31-21-23-44-47(49(31)60)33-13-4-8-19-42(33)62-44)39(24-27(34)26-58)59-37-16-5-1-10-28(37)30-20-22-43-46(48(30)59)32-12-3-7-18-41(32)61-43/h1-25H.
What are the key properties of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[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 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137393396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).