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

C51H28F3N3S2 — CID 160830906

IUPAC2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H28F3N3S2/c1-28-11-10-16-37(51(52,53)54)46(28)36-26-40(56-38-17-6-2-12-30(38)32-21-23-44-47(49(32)56)34-14-4-8-19-42(34)58-44)29(27-55)25-41(36)57-39-18-7-3-13-31(39)33-22-24-45-48(50(33)57)35-15-5-9-20-43(35)59-45/h2-26H,1H3
InChIKeyNSMCZEMBUUVXJE-UHFFFAOYSA-N
MW803.93 g/mol
LogP15.48
Rot. Bonds3

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

2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 160830906) has the molecular formula C51H28F3N3S2 and a molecular weight of 803.93 g/mol. Its IUPAC name is 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID160830906
Molecular FormulaC51H28F3N3S2
Molecular Weight803.93 g/mol
Exact Mass803.17
IUPAC Name2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H28F3N3S2/c1-28-11-10-16-37(51(52,53)54)46(28)36-26-40(56-38-17-6-2-12-30(38)32-21-23-44-47(49(32)56)34-14-4-8-19-42(34)58-44)29(27-55)25-41(36)57-39-18-7-3-13-31(39)33-22-24-45-48(50(33)57)35-15-5-9-20-43(35)59-45/h2-26H,1H3
InChIKeyNSMCZEMBUUVXJE-UHFFFAOYSA-N
XLogP15.48
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 163754848
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157125890
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140794297
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
2,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(1,8-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-1,8-dimethylcarbazole
CID 159209598
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 160830906) is 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NSMCZEMBUUVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F3N3S2/c1-28-11-10-16-37(51(52,53)54)46(28)36-26-40(56-38-17-6-2-12-30(38)32-21-23-44-47(49(32)56)34-14-4-8-19-42(34)58-44)29(27-55)25-41(36)57-39-18-7-3-13-31(39)33-22-24-45-48(50(33)57)35-15-5-9-20-43(35)59-45/h2-26H,1H3.
What are the key properties of 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 803.93 g/mol, XLogP of 15.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 160830906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).