4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile

C120H68F12N6S2 — CID 138499463

IUPAC4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)Cc1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C120H68F12N6S2/c1-115(2)91-25-11-4-18-75(91)83-41-46-97-107(111(83)115)87-22-6-13-27-93(87)135(97)101-51-65(62-133)32-37-77(101)79-39-35-67(69-53-71(117(121,122)123)59-72(54-69)118(124,125)126)57-103(79)136-94-28-14-7-23-88(94)108-98(136)47-42-84-76-19-5-12-26-92(76)116(3,112(84)108)61-64-34-45-96-90(50-64)110-100(49-44-86-82-21-10-17-31-106(82)140-114(86)110)138(96)102-52-66(63-134)33-38-78(102)80-40-36-68(70-55-73(119(127,128)129)60-74(56-70)120(130,131)132)58-104(80)137-95-29-15-8-24-89(95)109-99(137)48-43-85-81-20-9-16-30-105(81)139-113(85)109/h4-60H,61H2,1-3H3
InChIKeyBPXNNTPDJNXWBO-UHFFFAOYSA-N
MW1886.02 g/mol
LogP35.13
Rot. Bonds10

About 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile

4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile (PubChem CID 138499463) has the molecular formula C120H68F12N6S2 and a molecular weight of 1886.02 g/mol. Its IUPAC name is 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile
PubChem CID138499463
Molecular FormulaC120H68F12N6S2
Molecular Weight1886.02 g/mol
Exact Mass1884.48
IUPAC Name4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)Cc1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C120H68F12N6S2/c1-115(2)91-25-11-4-18-75(91)83-41-46-97-107(111(83)115)87-22-6-13-27-93(87)135(97)101-51-65(62-133)32-37-77(101)79-39-35-67(69-53-71(117(121,122)123)59-72(54-69)118(124,125)126)57-103(79)136-94-28-14-7-23-88(94)108-98(136)47-42-84-76-19-5-12-26-92(76)116(3,112(84)108)61-64-34-45-96-90(50-64)110-100(49-44-86-82-21-10-17-31-106(82)140-114(86)110)138(96)102-52-66(63-134)33-38-78(102)80-40-36-68(70-55-73(119(127,128)129)60-74(56-70)120(130,131)132)58-104(80)137-95-29-15-8-24-89(95)109-99(137)48-43-85-81-20-9-16-30-105(81)139-113(85)109/h4-60H,61H2,1-3H3
InChIKeyBPXNNTPDJNXWBO-UHFFFAOYSA-N
XLogP35.13
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001886.02
LogP ≤ 535.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile (CID 138499463) is 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)Cc1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile?
The InChIKey is BPXNNTPDJNXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H68F12N6S2/c1-115(2)91-25-11-4-18-75(91)83-41-46-97-107(111(83)115)87-22-6-13-27-93(87)135(97)101-51-65(62-133)32-37-77(101)79-39-35-67(69-53-71(117(121,122)123)59-72(54-69)118(124,125)126)57-103(79)136-94-28-14-7-23-88(94)108-98(136)47-42-84-76-19-5-12-26-92(76)116(3,112(84)108)61-64-34-45-96-90(50-64)110-100(49-44-86-82-21-10-17-31-106(82)140-114(86)110)138(96)102-52-66(63-134)33-38-78(102)80-40-36-68(70-55-73(119(127,128)129)60-74(56-70)120(130,131)132)58-104(80)137-95-29-15-8-24-89(95)109-99(137)48-43-85-81-20-9-16-30-105(81)139-113(85)109/h4-60H,61H2,1-3H3.
What are the key properties of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile?
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile has a molecular weight of 1886.02 g/mol, XLogP of 35.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-[[5-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-12-methylindeno[1,2-c]carbazol-12-yl]methyl]-[1]benzothiolo[3,2-c]carbazol-5-yl]benzonitrile is sourced from PubChem (CID 138499463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).