2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile

C46H25N5O2 — CID 163673398

IUPAC2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(N5C(=O)c6ccccc6C5=O)ccc4C#N)ccc32)cc1
InChIInChI=1S/C46H25N5O2/c47-26-28-13-18-32(19-14-28)49-40-11-5-3-7-34(40)38-23-29(16-21-42(38)49)30-17-22-43-39(24-30)35-8-4-6-12-41(35)51(43)44-25-33(20-15-31(44)27-48)50-45(52)36-9-1-2-10-37(36)46(50)53/h1-25H
InChIKeyJENMYOJBMYMUGX-UHFFFAOYSA-N
MW679.74 g/mol
LogP10.09
Rot. Bonds4

About 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile

2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 163673398) has the molecular formula C46H25N5O2 and a molecular weight of 679.74 g/mol. Its IUPAC name is 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile
PubChem CID163673398
Molecular FormulaC46H25N5O2
Molecular Weight679.74 g/mol
Exact Mass679.20
IUPAC Name2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(N5C(=O)c6ccccc6C5=O)ccc4C#N)ccc32)cc1
InChIInChI=1S/C46H25N5O2/c47-26-28-13-18-32(19-14-28)49-40-11-5-3-7-34(40)38-23-29(16-21-42(38)49)30-17-22-43-39(24-30)35-8-4-6-12-41(35)51(43)44-25-33(20-15-31(44)27-48)50-45(52)36-9-1-2-10-37(36)46(50)53/h1-25H
InChIKeyJENMYOJBMYMUGX-UHFFFAOYSA-N
XLogP10.09
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The IUPAC name of 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile (CID 163673398) is 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile.
What is the SMILES notation for 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The canonical SMILES for 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(N5C(=O)c6ccccc6C5=O)ccc4C#N)ccc32)cc1.
What is the InChIKey of 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The InChIKey is JENMYOJBMYMUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N5O2/c47-26-28-13-18-32(19-14-28)49-40-11-5-3-7-34(40)38-23-29(16-21-42(38)49)30-17-22-43-39(24-30)35-8-4-6-12-41(35)51(43)44-25-33(20-15-31(44)27-48)50-45(52)36-9-1-2-10-37(36)46(50)53/h1-25H.
What are the key properties of 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile has a molecular weight of 679.74 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]-4-(1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 163673398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).