4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile

C65H32F12N4S — CID 137369041

IUPAC4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1
InChIInChI=1S/C65H32F12N4S/c66-62(67,68)36-19-23-41-42-24-20-37(63(69,70)71)28-51(42)80(50(41)27-36)59-57(34-11-3-1-4-12-34)48(33-78)58(35-13-5-2-6-14-35)60(81-52-29-38(64(72,73)74)21-25-43(52)44-26-22-39(30-53(44)81)65(75,76)77)61(59)79-49-17-9-7-15-40(49)46-31-47-45-16-8-10-18-55(45)82-56(47)32-54(46)79/h1-32H
InChIKeyRXJCLJKAJHHYHP-UHFFFAOYSA-N
MW1129.04 g/mol
LogP20.63
Rot. Bonds5

About 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile

4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile (PubChem CID 137369041) has the molecular formula C65H32F12N4S and a molecular weight of 1129.04 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile
PubChem CID137369041
Molecular FormulaC65H32F12N4S
Molecular Weight1129.04 g/mol
Exact Mass1128.22
IUPAC Name4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1
InChIInChI=1S/C65H32F12N4S/c66-62(67,68)36-19-23-41-42-24-20-37(63(69,70)71)28-51(42)80(50(41)27-36)59-57(34-11-3-1-4-12-34)48(33-78)58(35-13-5-2-6-14-35)60(81-52-29-38(64(72,73)74)21-25-43(52)44-26-22-39(30-53(44)81)65(75,76)77)61(59)79-49-17-9-7-15-40(49)46-31-47-45-16-8-10-18-55(45)82-56(47)32-54(46)79/h1-32H
InChIKeyRXJCLJKAJHHYHP-UHFFFAOYSA-N
XLogP20.63
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.04
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile?
The IUPAC name of 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile (CID 137369041) is 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile?
The canonical SMILES for 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1.
What is the InChIKey of 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile?
The InChIKey is RXJCLJKAJHHYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H32F12N4S/c66-62(67,68)36-19-23-41-42-24-20-37(63(69,70)71)28-51(42)80(50(41)27-36)59-57(34-11-3-1-4-12-34)48(33-78)58(35-13-5-2-6-14-35)60(81-52-29-38(64(72,73)74)21-25-43(52)44-26-22-39(30-53(44)81)65(75,76)77)61(59)79-49-17-9-7-15-40(49)46-31-47-45-16-8-10-18-55(45)82-56(47)32-54(46)79/h1-32H.
What are the key properties of 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile?
4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile has a molecular weight of 1129.04 g/mol, XLogP of 20.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-diphenylbenzonitrile is sourced from PubChem (CID 137369041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).