3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile

C70H38F6N6O2 — CID 137368990

IUPAC3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(57(49)37-43)67-52(40-78)51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)55-23-11-13-25-61(55)83-63)66(68(67)82-54-22-10-8-20-48(54)50-32-30-44(38-58(50)82)70(74,75)76)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)56-24-12-14-26-62(56)84-64/h1-38H
InChIKeyQXDCBQRYXJXZOO-UHFFFAOYSA-N
MW1109.10 g/mol
LogP20.15
Rot. Bonds6

About 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile

3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 137368990) has the molecular formula C70H38F6N6O2 and a molecular weight of 1109.10 g/mol. Its IUPAC name is 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID137368990
Molecular FormulaC70H38F6N6O2
Molecular Weight1109.10 g/mol
Exact Mass1108.30
IUPAC Name3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(57(49)37-43)67-52(40-78)51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)55-23-11-13-25-61(55)83-63)66(68(67)82-54-22-10-8-20-48(54)50-32-30-44(38-58(50)82)70(74,75)76)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)56-24-12-14-26-62(56)84-64/h1-38H
InChIKeyQXDCBQRYXJXZOO-UHFFFAOYSA-N
XLogP20.15
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.10
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (CID 137368990) is 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2.
What is the InChIKey of 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is QXDCBQRYXJXZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(57(49)37-43)67-52(40-78)51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)55-23-11-13-25-61(55)83-63)66(68(67)82-54-22-10-8-20-48(54)50-32-30-44(38-58(50)82)70(74,75)76)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)56-24-12-14-26-62(56)84-64/h1-38H.
What are the key properties of 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile has a molecular weight of 1109.10 g/mol, XLogP of 20.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 137368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).