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

C49H25F3N4S2 — CID 146393927

IUPAC3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H
InChIKeyXPUCEABOYNCWIY-UHFFFAOYSA-N
MW790.90 g/mol
LogP14.57
Rot. Bonds3

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

3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393927) has the molecular formula C49H25F3N4S2 and a molecular weight of 790.90 g/mol. Its IUPAC name is 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393927
Molecular FormulaC49H25F3N4S2
Molecular Weight790.90 g/mol
Exact Mass790.15
IUPAC Name3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H
InChIKeyXPUCEABOYNCWIY-UHFFFAOYSA-N
XLogP14.57
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.90
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393927) is 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XPUCEABOYNCWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H.
What are the key properties of 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 790.90 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).