2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile

C68H35F4N11 — CID 138675542

IUPAC2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile
SMILESN#Cc1c(F)c(F)c(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(F)c1F
InChIInChI=1S/C68H35F4N11/c69-60-47(31-73)61(70)63(72)58(62(60)71)59-64(79-48-16-6-1-11-37(48)42-21-26-74-32-53(42)79)66(81-50-18-8-3-13-39(50)44-23-28-76-34-55(44)81)68(83-52-20-10-5-15-41(52)46-25-30-78-36-57(46)83)67(82-51-19-9-4-14-40(51)45-24-29-77-35-56(45)82)65(59)80-49-17-7-2-12-38(49)43-22-27-75-33-54(43)80/h1-30,32-36H
InChIKeyHUDAEUSDPPUBPC-UHFFFAOYSA-N
MW1082.10 g/mol
LogP16.24
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile

2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile (PubChem CID 138675542) has the molecular formula C68H35F4N11 and a molecular weight of 1082.10 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile
PubChem CID138675542
Molecular FormulaC68H35F4N11
Molecular Weight1082.10 g/mol
Exact Mass1081.30
IUPAC Name2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile
SMILESN#Cc1c(F)c(F)c(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(F)c1F
InChIInChI=1S/C68H35F4N11/c69-60-47(31-73)61(70)63(72)58(62(60)71)59-64(79-48-16-6-1-11-37(48)42-21-26-74-32-53(42)79)66(81-50-18-8-3-13-39(50)44-23-28-76-34-55(44)81)68(83-52-20-10-5-15-41(52)46-25-30-78-36-57(46)83)67(82-51-19-9-4-14-40(51)45-24-29-77-35-56(45)82)65(59)80-49-17-7-2-12-38(49)43-22-27-75-33-54(43)80/h1-30,32-36H
InChIKeyHUDAEUSDPPUBPC-UHFFFAOYSA-N
XLogP16.24
TPSA112.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.10
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile (CID 138675542) is 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile is N#Cc1c(F)c(F)c(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile?
The InChIKey is HUDAEUSDPPUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H35F4N11/c69-60-47(31-73)61(70)63(72)58(62(60)71)59-64(79-48-16-6-1-11-37(48)42-21-26-74-32-53(42)79)66(81-50-18-8-3-13-39(50)44-23-28-76-34-55(44)81)68(83-52-20-10-5-15-41(52)46-25-30-78-36-57(46)83)67(82-51-19-9-4-14-40(51)45-24-29-77-35-56(45)82)65(59)80-49-17-7-2-12-38(49)43-22-27-75-33-54(43)80/h1-30,32-36H.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile?
2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile has a molecular weight of 1082.10 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,3,4,5,6-pentakis(pyrido[3,4-b]indol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 138675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).