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

C70H38F6N6O2 — CID 137368982

IUPAC4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)57-23-11-13-25-61(57)83-63)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-32-56(50)82)66(52(67)40-78)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)58-24-12-14-26-62(58)84-64/h1-38H
InChIKeyDPUFQDVJEFAWKG-UHFFFAOYSA-N
MW1109.10 g/mol
LogP20.15
Rot. Bonds6

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

4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 137368982) has the molecular formula C70H38F6N6O2 and a molecular weight of 1109.10 g/mol. Its IUPAC name is 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID137368982
Molecular FormulaC70H38F6N6O2
Molecular Weight1109.10 g/mol
Exact Mass1108.30
IUPAC Name4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)57-23-11-13-25-61(57)83-63)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-32-56(50)82)66(52(67)40-78)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)58-24-12-14-26-62(58)84-64/h1-38H
InChIKeyDPUFQDVJEFAWKG-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 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 137368982) is 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is DPUFQDVJEFAWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)65(41-27-33-63-59(35-41)79(45-15-3-1-4-16-45)57-23-11-13-25-61(57)83-63)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-32-56(50)82)66(52(67)40-78)42-28-34-64-60(36-42)80(46-17-5-2-6-18-46)58-24-12-14-26-62(58)84-64/h1-38H.
What are the key properties of 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-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 4,6-bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).