2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile

C72H36F12N6S2 — CID 137368764

IUPAC2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-25-47-48-26-22-42(70(76,77)78)34-58(48)89(57(47)33-41)67-51(37-85)65(39-19-29-55-63(31-39)91-61-17-9-7-15-53(61)87(55)45-11-3-1-4-12-45)66(40-20-30-56-64(32-40)92-62-18-10-8-16-54(62)88(56)46-13-5-2-6-14-46)52(38-86)68(67)90-59-35-43(71(79,80)81)23-27-49(59)50-28-24-44(36-60(50)90)72(82,83)84/h1-36H
InChIKeyMQFLODVNARZGDF-UHFFFAOYSA-N
MW1277.23 g/mol
LogP22.90
Rot. Bonds6

About 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile

2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile (PubChem CID 137368764) has the molecular formula C72H36F12N6S2 and a molecular weight of 1277.23 g/mol. Its IUPAC name is 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile
PubChem CID137368764
Molecular FormulaC72H36F12N6S2
Molecular Weight1277.23 g/mol
Exact Mass1276.23
IUPAC Name2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-25-47-48-26-22-42(70(76,77)78)34-58(48)89(57(47)33-41)67-51(37-85)65(39-19-29-55-63(31-39)91-61-17-9-7-15-53(61)87(55)45-11-3-1-4-12-45)66(40-20-30-56-64(32-40)92-62-18-10-8-16-54(62)88(56)46-13-5-2-6-14-46)52(38-86)68(67)90-59-35-43(71(79,80)81)23-27-49(59)50-28-24-44(36-60(50)90)72(82,83)84/h1-36H
InChIKeyMQFLODVNARZGDF-UHFFFAOYSA-N
XLogP22.90
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.23
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile (CID 137368764) is 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The InChIKey is MQFLODVNARZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-25-47-48-26-22-42(70(76,77)78)34-58(48)89(57(47)33-41)67-51(37-85)65(39-19-29-55-63(31-39)91-61-17-9-7-15-53(61)87(55)45-11-3-1-4-12-45)66(40-20-30-56-64(32-40)92-62-18-10-8-16-54(62)88(56)46-13-5-2-6-14-46)52(38-86)68(67)90-59-35-43(71(79,80)81)23-27-49(59)50-28-24-44(36-60(50)90)72(82,83)84/h1-36H.
What are the key properties of 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1277.23 g/mol, XLogP of 22.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137368764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).