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

C54H25F12N5S — CID 137369213

IUPAC4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-c1cccc2c1N(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C54H25F12N5S/c55-51(56,57)28-13-17-40-34(21-28)35-22-29(52(58,59)60)14-18-41(35)70(40)45-25-46(71-42-19-15-30(53(61,62)63)23-36(42)37-24-31(54(64,65)66)16-20-43(37)71)39(27-68)49(38(45)26-67)33-9-6-12-48-50(33)69(32-7-2-1-3-8-32)44-10-4-5-11-47(44)72-48/h1-25H
InChIKeyJTMQTXAGDZQUOP-UHFFFAOYSA-N
MW1003.87 g/mol
LogP17.30
Rot. Bonds4

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

4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile (PubChem CID 137369213) has the molecular formula C54H25F12N5S and a molecular weight of 1003.87 g/mol. Its IUPAC name is 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
PubChem CID137369213
Molecular FormulaC54H25F12N5S
Molecular Weight1003.87 g/mol
Exact Mass1003.16
IUPAC Name4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-c1cccc2c1N(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C54H25F12N5S/c55-51(56,57)28-13-17-40-34(21-28)35-22-29(52(58,59)60)14-18-41(35)70(40)45-25-46(71-42-19-15-30(53(61,62)63)23-36(42)37-24-31(54(64,65)66)16-20-43(37)71)39(27-68)49(38(45)26-67)33-9-6-12-48-50(33)69(32-7-2-1-3-8-32)44-10-4-5-11-47(44)72-48/h1-25H
InChIKeyJTMQTXAGDZQUOP-UHFFFAOYSA-N
XLogP17.30
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.87
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 137369294
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile
CID 137368970
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525947
2,6-bis(9-phenylcarbazol-4-yl)-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368855
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153248796
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile (CID 137369213) is 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-c1cccc2c1N(c1ccccc1)c1ccccc1S2.
What is the InChIKey of 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile?
The InChIKey is JTMQTXAGDZQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H25F12N5S/c55-51(56,57)28-13-17-40-34(21-28)35-22-29(52(58,59)60)14-18-41(35)70(40)45-25-46(71-42-19-15-30(53(61,62)63)23-36(42)37-24-31(54(64,65)66)16-20-43(37)71)39(27-68)49(38(45)26-67)33-9-6-12-48-50(33)69(32-7-2-1-3-8-32)44-10-4-5-11-47(44)72-48/h1-25H.
What are the key properties of 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile?
4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1003.87 g/mol, XLogP of 17.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137369213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).