2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile

C104H54F12N8S2 — CID 137392616

IUPAC2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCn1c2ccccc2c2c1ccc1c3ccccc3n(-c3cc(C#N)c(-c4c(C(F)(F)F)cc(-c5cccc6c5c5ccc7c8ccccc8sc7c5n6-c5cc(C#N)c(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4C(F)(F)F)cc3-n3c4ccccc4c4ccc5c(c6ccccc6n5C)c43)c12
InChIInChI=1S/C104H54F12N8S2/c1-119-76-29-10-6-24-67(76)93-81(119)43-41-62-57-19-3-12-31-78(57)121(95(62)93)84-47-55(52-118)71(50-86(84)122-79-32-13-4-20-58(79)63-42-44-82-94(96(63)122)68-25-7-11-30-77(68)120(82)2)92-74(103(111,112)113)45-53(46-75(92)104(114,115)116)56-26-17-34-83-90(56)69-40-39-66-61-23-9-16-36-89(61)126-100(66)98(69)124(83)85-48-54(51-117)70(91-72(101(105,106)107)27-18-28-73(91)102(108,109)110)49-87(85)123-80-33-14-5-21-59(80)64-37-38-65-60-22-8-15-35-88(60)125-99(65)97(64)123/h3-50H,1-2H3
InChIKeyLEHDGNDLDSIHKL-UHFFFAOYSA-N
MW1707.74 g/mol
LogP30.92
Rot. Bonds7

About 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile

2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 137392616) has the molecular formula C104H54F12N8S2 and a molecular weight of 1707.74 g/mol. Its IUPAC name is 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID137392616
Molecular FormulaC104H54F12N8S2
Molecular Weight1707.74 g/mol
Exact Mass1706.37
IUPAC Name2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCn1c2ccccc2c2c1ccc1c3ccccc3n(-c3cc(C#N)c(-c4c(C(F)(F)F)cc(-c5cccc6c5c5ccc7c8ccccc8sc7c5n6-c5cc(C#N)c(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4C(F)(F)F)cc3-n3c4ccccc4c4ccc5c(c6ccccc6n5C)c43)c12
InChIInChI=1S/C104H54F12N8S2/c1-119-76-29-10-6-24-67(76)93-81(119)43-41-62-57-19-3-12-31-78(57)121(95(62)93)84-47-55(52-118)71(50-86(84)122-79-32-13-4-20-58(79)63-42-44-82-94(96(63)122)68-25-7-11-30-77(68)120(82)2)92-74(103(111,112)113)45-53(46-75(92)104(114,115)116)56-26-17-34-83-90(56)69-40-39-66-61-23-9-16-36-89(61)126-100(66)98(69)124(83)85-48-54(51-117)70(91-72(101(105,106)107)27-18-28-73(91)102(108,109)110)49-87(85)123-80-33-14-5-21-59(80)64-37-38-65-60-22-8-15-35-88(60)125-99(65)97(64)123/h3-50H,1-2H3
InChIKeyLEHDGNDLDSIHKL-UHFFFAOYSA-N
XLogP30.92
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001707.74
LogP ≤ 530.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 137392616) is 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile is Cn1c2ccccc2c2c1ccc1c3ccccc3n(-c3cc(C#N)c(-c4c(C(F)(F)F)cc(-c5cccc6c5c5ccc7c8ccccc8sc7c5n6-c5cc(C#N)c(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4C(F)(F)F)cc3-n3c4ccccc4c4ccc5c(c6ccccc6n5C)c43)c12.
What is the InChIKey of 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is LEHDGNDLDSIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H54F12N8S2/c1-119-76-29-10-6-24-67(76)93-81(119)43-41-62-57-19-3-12-31-78(57)121(95(62)93)84-47-55(52-118)71(50-86(84)122-79-32-13-4-20-58(79)63-42-44-82-94(96(63)122)68-25-7-11-30-77(68)120(82)2)92-74(103(111,112)113)45-53(46-75(92)104(114,115)116)56-26-17-34-83-90(56)69-40-39-66-61-23-9-16-36-89(61)126-100(66)98(69)124(83)85-48-54(51-117)70(91-72(101(105,106)107)27-18-28-73(91)102(108,109)110)49-87(85)123-80-33-14-5-21-59(80)64-37-38-65-60-22-8-15-35-88(60)125-99(65)97(64)123/h3-50H,1-2H3.
What are the key properties of 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 1707.74 g/mol, XLogP of 30.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-2,6-bis(trifluoromethyl)phenyl]-4,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 137392616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).