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

C72H36F12N6S2 — CID 137368769

IUPAC2,3-bis[3,6-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(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-27-53-47(33-41)48-34-42(70(76,77)78)22-28-54(48)89(53)67-51(37-85)65(39-19-25-59-63(31-39)91-61-17-9-7-15-57(61)87(59)45-11-3-1-4-12-45)66(40-20-26-60-64(32-40)92-62-18-10-8-16-58(62)88(60)46-13-5-2-6-14-46)52(38-86)68(67)90-55-29-23-43(71(79,80)81)35-49(55)50-36-44(72(82,83)84)24-30-56(50)90/h1-36H
InChIKeyZDBYYLHLVMXDIQ-UHFFFAOYSA-N
MW1277.23 g/mol
LogP22.90
Rot. Bonds6

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

2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile (PubChem CID 137368769) has the molecular formula C72H36F12N6S2 and a molecular weight of 1277.23 g/mol. Its IUPAC name is 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile
PubChem CID137368769
Molecular FormulaC72H36F12N6S2
Molecular Weight1277.23 g/mol
Exact Mass1276.23
IUPAC Name2,3-bis[3,6-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(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-27-53-47(33-41)48-34-42(70(76,77)78)22-28-54(48)89(53)67-51(37-85)65(39-19-25-59-63(31-39)91-61-17-9-7-15-57(61)87(59)45-11-3-1-4-12-45)66(40-20-26-60-64(32-40)92-62-18-10-8-16-58(62)88(60)46-13-5-2-6-14-46)52(38-86)68(67)90-55-29-23-43(71(79,80)81)35-49(55)50-36-44(72(82,83)84)24-30-56(50)90/h1-36H
InChIKeyZDBYYLHLVMXDIQ-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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile (CID 137368769) is 2,3-bis[3,6-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[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-bis[3,6-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(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
The InChIKey is ZDBYYLHLVMXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H36F12N6S2/c73-69(74,75)41-21-27-53-47(33-41)48-34-42(70(76,77)78)22-28-54(48)89(53)67-51(37-85)65(39-19-25-59-63(31-39)91-61-17-9-7-15-57(61)87(59)45-11-3-1-4-12-45)66(40-20-26-60-64(32-40)92-62-18-10-8-16-58(62)88(60)46-13-5-2-6-14-46)52(38-86)68(67)90-55-29-23-43(71(79,80)81)35-49(55)50-36-44(72(82,83)84)24-30-56(50)90/h1-36H.
What are the key properties of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile?
2,3-bis[3,6-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[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-bis(10-phenylphenothiazin-3-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137368769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).