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[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile

C140H76F12N12O4 — CID 160660765

IUPAC4,5-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[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.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
InChIInChI=1S/2C70H38F6N6O2/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;71-69(72,73)43-29-33-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-34-56(50)82)66(42-28-32-60-64(36-42)84-62-26-14-12-24-58(62)80(60)46-17-5-2-6-18-46)65(67)41-27-31-59-63(35-41)83-61-25-13-11-23-57(61)79(59)45-15-3-1-4-16-45/h2*1-38H
InChIKeyRLQIQFDCQGBKEV-UHFFFAOYSA-N
MW2218.20 g/mol
LogP40.29
Rot. Bonds12

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[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 160660765) has the molecular formula C140H76F12N12O4 and a molecular weight of 2218.20 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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID160660765
Molecular FormulaC140H76F12N12O4
Molecular Weight2218.20 g/mol
Exact Mass2216.59
IUPAC Name4,5-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[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.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
InChIInChI=1S/2C70H38F6N6O2/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;71-69(72,73)43-29-33-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-34-56(50)82)66(42-28-32-60-64(36-42)84-62-26-14-12-24-58(62)80(60)46-17-5-2-6-18-46)65(67)41-27-31-59-63(35-41)83-61-25-13-11-23-57(61)79(59)45-15-3-1-4-16-45/h2*1-38H
InChIKeyRLQIQFDCQGBKEV-UHFFFAOYSA-N
XLogP40.29
TPSA164.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002218.20
LogP ≤ 540.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[5-[3-anilino-6-(N-phenylanilino)carbazol-9-yl]-2-[4-[9-[2,5-bis(4-cyanophenyl)-4-(2,7-difluorocarbazol-9-yl)phenyl]-2,7-dimethoxycarbazol-4-yl]-2,8-dimethylphenoxazin-10-yl]-4-(4-cyanophenyl)phenyl]benzonitrile
CID 132111923
2-[4,5-Bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(2-cyanophenyl)phenyl]-4-[[9-[4,5-bis(3-cyanophenyl)-2-(2,7-dimethoxycarbazol-9-yl)phenyl]-7-methoxycarbazol-2-yl]oxymethyl]benzonitrile
CID 132112062
3,5-Bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile
CID 137368754
4,5-Bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 137368812
4,5-Bis(10-phenylphenoxazin-3-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 137368820
2,5-Bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(10-phenylphenoxazin-3-yl)benzene-1,3-dicarbonitrile
CID 137368934
3-Phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137368979
4,6-Bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 137368982
3,4-Bis(10-phenylphenoxazin-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 137368990
4,5-Bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 137368998
3,5-Bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile
CID 137369017
2-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile
CID 137369029

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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (CID 160660765) is 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[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is RLQIQFDCQGBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C70H38F6N6O2/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;71-69(72,73)43-29-33-55-49(37-43)47-19-7-9-21-53(47)81(55)67-51(39-77)52(40-78)68(82-54-22-10-8-20-48(54)50-38-44(70(74,75)76)30-34-56(50)82)66(42-28-32-60-64(36-42)84-62-26-14-12-24-58(62)80(60)46-17-5-2-6-18-46)65(67)41-27-31-59-63(35-41)83-61-25-13-11-23-57(61)79(59)45-15-3-1-4-16-45/h2*1-38H.
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[3-(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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile has a molecular weight of 2218.20 g/mol, XLogP of 40.29, 12 rotatable bonds, 0 hydrogen bond donors, and 16 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;4,5-bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 160660765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).