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

C70H38F6N6O2 — CID 137368812

IUPAC4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(59(49)37-43)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H
InChIKeyZLLXNTVLHICLHS-UHFFFAOYSA-N
MW1109.10 g/mol
LogP20.15
Rot. Bonds6

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

4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 137368812) has the molecular formula C70H38F6N6O2 and a molecular weight of 1109.10 g/mol. Its IUPAC name is 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID137368812
Molecular FormulaC70H38F6N6O2
Molecular Weight1109.10 g/mol
Exact Mass1108.30
IUPAC Name4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H38F6N6O2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(59(49)37-43)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H
InChIKeyZLLXNTVLHICLHS-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 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (CID 137368812) is 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is ZLLXNTVLHICLHS-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(59(49)37-43)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H.
What are the key properties of 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
4,5-bis(10-phenylphenoxazin-3-yl)-3,6-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 4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 137368812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).