2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile

C52H29FN4S — CID 121337993

IUPAC2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2cc(F)ccc12
InChIInChI=1S/C52H29FN4S/c53-36-18-19-38-35(30-54)28-52(55-45(38)29-36)57-46-12-6-4-10-39(46)41-24-31(16-22-49(41)57)32-14-20-47-42(25-32)43-26-33(15-21-48(43)56(47)37-8-2-1-3-9-37)34-17-23-51-44(27-34)40-11-5-7-13-50(40)58-51/h1-29H
InChIKeyISEUXMFOFYGTAV-UHFFFAOYSA-N
MW760.90 g/mol
LogP14.14
Rot. Bonds4

About 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile

2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile (PubChem CID 121337993) has the molecular formula C52H29FN4S and a molecular weight of 760.90 g/mol. Its IUPAC name is 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile
PubChem CID121337993
Molecular FormulaC52H29FN4S
Molecular Weight760.90 g/mol
Exact Mass760.21
IUPAC Name2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2cc(F)ccc12
InChIInChI=1S/C52H29FN4S/c53-36-18-19-38-35(30-54)28-52(55-45(38)29-36)57-46-12-6-4-10-39(46)41-24-31(16-22-49(41)57)32-14-20-47-42(25-32)43-26-33(15-21-48(43)56(47)37-8-2-1-3-9-37)34-17-23-51-44(27-34)40-11-5-7-13-50(40)58-51/h1-29H
InChIKeyISEUXMFOFYGTAV-UHFFFAOYSA-N
XLogP14.14
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile?
The IUPAC name of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile (CID 121337993) is 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile?
The canonical SMILES for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2cc(F)ccc12.
What is the InChIKey of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile?
The InChIKey is ISEUXMFOFYGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29FN4S/c53-36-18-19-38-35(30-54)28-52(55-45(38)29-36)57-46-12-6-4-10-39(46)41-24-31(16-22-49(41)57)32-14-20-47-42(25-32)43-26-33(15-21-48(43)56(47)37-8-2-1-3-9-37)34-17-23-51-44(27-34)40-11-5-7-13-50(40)58-51/h1-29H.
What are the key properties of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile?
2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile has a molecular weight of 760.90 g/mol, XLogP of 14.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile is sourced from PubChem (CID 121337993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).