2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C63H31F9N6S — CID 137368904

IUPAC2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C63H31F9N6S/c64-61(65,66)33-21-24-40-36-11-1-6-16-47(36)75(51(40)29-33)56-46(32-73)57(76-48-17-7-2-12-37(48)41-25-22-34(30-52(41)76)62(67,68)69)60(74-59(56)77-49-18-8-3-13-38(49)42-26-23-35(31-53(42)77)63(70,71)72)78-50-19-9-4-14-39(50)44-27-28-45-43-15-5-10-20-54(43)79-58(45)55(44)78/h1-31H
InChIKeyBKUUKZZGIPDAIY-UHFFFAOYSA-N
MW1075.03 g/mol
LogP18.77
Rot. Bonds4

About 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137368904) has the molecular formula C63H31F9N6S and a molecular weight of 1075.03 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137368904
Molecular FormulaC63H31F9N6S
Molecular Weight1075.03 g/mol
Exact Mass1074.22
IUPAC Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C63H31F9N6S/c64-61(65,66)33-21-24-40-36-11-1-6-16-47(36)75(51(40)29-33)56-46(32-73)57(76-48-17-7-2-12-37(48)41-25-22-34(30-52(41)76)62(67,68)69)60(74-59(56)77-49-18-8-3-13-38(49)42-26-23-35(31-53(42)77)63(70,71)72)78-50-19-9-4-14-39(50)44-27-28-45-43-15-5-10-20-54(43)79-58(45)55(44)78/h1-31H
InChIKeyBKUUKZZGIPDAIY-UHFFFAOYSA-N
XLogP18.77
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.03
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137368904) is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is BKUUKZZGIPDAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H31F9N6S/c64-61(65,66)33-21-24-40-36-11-1-6-16-47(36)75(51(40)29-33)56-46(32-73)57(76-48-17-7-2-12-37(48)41-25-22-34(30-52(41)76)62(67,68)69)60(74-59(56)77-49-18-8-3-13-38(49)42-26-23-35(31-53(42)77)63(70,71)72)78-50-19-9-4-14-39(50)44-27-28-45-43-15-5-10-20-54(43)79-58(45)55(44)78/h1-31H.
What are the key properties of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1075.03 g/mol, XLogP of 18.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137368904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).