2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C68H34F6N6S2 — CID 137369339

IUPAC2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-55-44(29-36)38-13-1-7-19-51(38)77(55)63-50(35-75)64(78-52-20-8-2-15-40(52)46-33-61-48(31-57(46)78)42-17-5-11-23-59(42)81-61)65(79-53-21-9-3-14-39(53)45-30-37(68(72,73)74)26-28-56(45)79)76-66(63)80-54-22-10-4-16-41(54)47-34-62-49(32-58(47)80)43-18-6-12-24-60(43)82-62/h1-34H
InChIKeyPVFUDLGYTQEPKR-UHFFFAOYSA-N
MW1113.18 g/mol
LogP20.12
Rot. Bonds4

About 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369339) has the molecular formula C68H34F6N6S2 and a molecular weight of 1113.18 g/mol. Its IUPAC name is 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369339
Molecular FormulaC68H34F6N6S2
Molecular Weight1113.18 g/mol
Exact Mass1112.22
IUPAC Name2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-55-44(29-36)38-13-1-7-19-51(38)77(55)63-50(35-75)64(78-52-20-8-2-15-40(52)46-33-61-48(31-57(46)78)42-17-5-11-23-59(42)81-61)65(79-53-21-9-3-14-39(53)45-30-37(68(72,73)74)26-28-56(45)79)76-66(63)80-54-22-10-4-16-41(54)47-34-62-49(32-58(47)80)43-18-6-12-24-60(43)82-62/h1-34H
InChIKeyPVFUDLGYTQEPKR-UHFFFAOYSA-N
XLogP20.12
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.18
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369339) is 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is PVFUDLGYTQEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-55-44(29-36)38-13-1-7-19-51(38)77(55)63-50(35-75)64(78-52-20-8-2-15-40(52)46-33-61-48(31-57(46)78)42-17-5-11-23-59(42)81-61)65(79-53-21-9-3-14-39(53)45-30-37(68(72,73)74)26-28-56(45)79)76-66(63)80-54-22-10-4-16-41(54)47-34-62-49(32-58(47)80)43-18-6-12-24-60(43)82-62/h1-34H.
What are the key properties of 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1113.18 g/mol, XLogP of 20.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).