2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile

C67H40N6 — CID 151431468

IUPAC2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile
SMILESN#Cc1c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c1-c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C67H40N6/c68-36-52-58(47-26-11-21-42-37-16-1-6-31-53(37)69-63(42)47)60(49-28-13-23-44-39-18-3-8-33-55(39)71-65(44)49)62(51-30-15-25-46-41-20-5-10-35-57(41)73-67(46)51)61(50-29-14-24-45-40-19-4-9-34-56(40)72-66(45)50)59(52)48-27-12-22-43-38-17-2-7-32-54(38)70-64(43)48/h1-35,69-73H
InChIKeyPCPICZYEFFTANH-UHFFFAOYSA-N
MW929.10 g/mol
LogP18.07
Rot. Bonds5

About 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile

2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile (PubChem CID 151431468) has the molecular formula C67H40N6 and a molecular weight of 929.10 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile
PubChem CID151431468
Molecular FormulaC67H40N6
Molecular Weight929.10 g/mol
Exact Mass928.33
IUPAC Name2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile
SMILESN#Cc1c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c1-c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C67H40N6/c68-36-52-58(47-26-11-21-42-37-16-1-6-31-53(37)69-63(42)47)60(49-28-13-23-44-39-18-3-8-33-55(39)71-65(44)49)62(51-30-15-25-46-41-20-5-10-35-57(41)73-67(46)51)61(50-29-14-24-45-40-19-4-9-34-56(40)72-66(45)50)59(52)48-27-12-22-43-38-17-2-7-32-54(38)70-64(43)48/h1-35,69-73H
InChIKeyPCPICZYEFFTANH-UHFFFAOYSA-N
XLogP18.07
TPSA102.74 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.10
LogP ≤ 518.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile?
The IUPAC name of 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile (CID 151431468) is 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile.
What is the SMILES notation for 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile?
The canonical SMILES for 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile is N#Cc1c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c(-c2cccc3c2[nH]c2ccccc23)c1-c1cccc2c1[nH]c1ccccc12.
What is the InChIKey of 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile?
The InChIKey is PCPICZYEFFTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H40N6/c68-36-52-58(47-26-11-21-42-37-16-1-6-31-53(37)69-63(42)47)60(49-28-13-23-44-39-18-3-8-33-55(39)71-65(44)49)62(51-30-15-25-46-41-20-5-10-35-57(41)73-67(46)51)61(50-29-14-24-45-40-19-4-9-34-56(40)72-66(45)50)59(52)48-27-12-22-43-38-17-2-7-32-54(38)70-64(43)48/h1-35,69-73H.
What are the key properties of 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile?
2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile has a molecular weight of 929.10 g/mol, XLogP of 18.07, 5 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis(9H-carbazol-1-yl)benzonitrile is sourced from PubChem (CID 151431468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).