2,3,4,5,6-penta(carbazol-9-yl)benzonitrile

C67H40N6 — CID 132839085

IUPAC2,3,4,5,6-penta(carbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C67H40N6/c68-41-52-63(69-53-31-11-1-21-42(53)43-22-2-12-32-54(43)69)65(71-57-35-15-5-25-46(57)47-26-6-16-36-58(47)71)67(73-61-39-19-9-29-50(61)51-30-10-20-40-62(51)73)66(72-59-37-17-7-27-48(59)49-28-8-18-38-60(49)72)64(52)70-55-33-13-3-23-44(55)45-24-4-14-34-56(45)70/h1-40H
InChIKeyXAARDWSLAZLSJR-UHFFFAOYSA-N
MW929.10 g/mol
LogP17.04
Rot. Bonds5

About 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile

2,3,4,5,6-penta(carbazol-9-yl)benzonitrile (PubChem CID 132839085) has the molecular formula C67H40N6 and a molecular weight of 929.10 g/mol. Its IUPAC name is 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,3,4,5,6-penta(carbazol-9-yl)benzonitrile
PubChem CID132839085
Molecular FormulaC67H40N6
Molecular Weight929.10 g/mol
Exact Mass928.33
IUPAC Name2,3,4,5,6-penta(carbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C67H40N6/c68-41-52-63(69-53-31-11-1-21-42(53)43-22-2-12-32-54(43)69)65(71-57-35-15-5-25-46(57)47-26-6-16-36-58(47)71)67(73-61-39-19-9-29-50(61)51-30-10-20-40-62(51)73)66(72-59-37-17-7-27-48(59)49-28-8-18-38-60(49)72)64(52)70-55-33-13-3-23-44(55)45-24-4-14-34-56(45)70/h1-40H
InChIKeyXAARDWSLAZLSJR-UHFFFAOYSA-N
XLogP17.04
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.10
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile?
The IUPAC name of 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile (CID 132839085) is 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile?
The canonical SMILES for 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile?
The InChIKey is XAARDWSLAZLSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H40N6/c68-41-52-63(69-53-31-11-1-21-42(53)43-22-2-12-32-54(43)69)65(71-57-35-15-5-25-46(57)47-26-6-16-36-58(47)71)67(73-61-39-19-9-29-50(61)51-30-10-20-40-62(51)73)66(72-59-37-17-7-27-48(59)49-28-8-18-38-60(49)72)64(52)70-55-33-13-3-23-44(55)45-24-4-14-34-56(45)70/h1-40H.
What are the key properties of 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile?
2,3,4,5,6-penta(carbazol-9-yl)benzonitrile has a molecular weight of 929.10 g/mol, XLogP of 17.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-penta(carbazol-9-yl)benzonitrile is sourced from PubChem (CID 132839085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).