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

C74H36F6N6S3 — CID 137368933

IUPAC2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C74H36F6N6S3/c75-73(76,77)38-25-33-58-52(35-38)53-36-39(74(78,79)80)26-34-59(53)83(58)71-66(84-55-19-7-1-13-40(55)46-27-30-49-43-16-4-10-22-60(43)87-68(49)63(46)84)54(37-81)67(85-56-20-8-2-14-41(56)47-28-31-50-44-17-5-11-23-61(44)88-69(50)64(47)85)72(82-71)86-57-21-9-3-15-42(57)48-29-32-51-45-18-6-12-24-62(45)89-70(51)65(48)86/h1-36H
InChIKeyPLRZERYFEFYCDE-UHFFFAOYSA-N
MW1219.33 g/mol
LogP22.48
Rot. Bonds4

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

2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137368933) has the molecular formula C74H36F6N6S3 and a molecular weight of 1219.33 g/mol. Its IUPAC name is 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137368933
Molecular FormulaC74H36F6N6S3
Molecular Weight1219.33 g/mol
Exact Mass1218.21
IUPAC Name2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C74H36F6N6S3/c75-73(76,77)38-25-33-58-52(35-38)53-36-39(74(78,79)80)26-34-59(53)83(58)71-66(84-55-19-7-1-13-40(55)46-27-30-49-43-16-4-10-22-60(43)87-68(49)63(46)84)54(37-81)67(85-56-20-8-2-14-41(56)47-28-31-50-44-17-5-11-23-61(44)88-69(50)64(47)85)72(82-71)86-57-21-9-3-15-42(57)48-29-32-51-45-18-6-12-24-62(45)89-70(51)65(48)86/h1-36H
InChIKeyPLRZERYFEFYCDE-UHFFFAOYSA-N
XLogP22.48
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.33
LogP ≤ 522.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137368933) is 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is PLRZERYFEFYCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H36F6N6S3/c75-73(76,77)38-25-33-58-52(35-38)53-36-39(74(78,79)80)26-34-59(53)83(58)71-66(84-55-19-7-1-13-40(55)46-27-30-49-43-16-4-10-22-60(43)87-68(49)63(46)84)54(37-81)67(85-56-20-8-2-14-41(56)47-28-31-50-44-17-5-11-23-61(44)88-69(50)64(47)85)72(82-71)86-57-21-9-3-15-42(57)48-29-32-51-45-18-6-12-24-62(45)89-70(51)65(48)86/h1-36H.
What are the key properties of 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1219.33 g/mol, XLogP of 22.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-6-[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137368933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).