9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile

C32H26N3+ — CID 171459293

IUPAC9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
SMILESCc1cc(C)c(C)c(-c2ccc3c(-n4c5ccccc5c5cccc(C#N)c54)cccc3[n+]2C)c1
InChIInChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-15-26-28(34(29)4)13-8-14-31(26)35-30-12-6-5-10-24(30)25-11-7-9-23(19-33)32(25)35/h5-18H,1-4H3/q+1
InChIKeyVEPPVQXMSSEZBQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.23
Rot. Bonds2

About 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile

9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile (PubChem CID 171459293) has the molecular formula C32H26N3+ and a molecular weight of 452.58 g/mol. Its IUPAC name is 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile.

Molecular Properties

Compound Name9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
PubChem CID171459293
Molecular FormulaC32H26N3+
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
SMILESCc1cc(C)c(C)c(-c2ccc3c(-n4c5ccccc5c5cccc(C#N)c54)cccc3[n+]2C)c1
InChIInChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-15-26-28(34(29)4)13-8-14-31(26)35-30-12-6-5-10-24(30)25-11-7-9-23(19-33)32(25)35/h5-18H,1-4H3/q+1
InChIKeyVEPPVQXMSSEZBQ-UHFFFAOYSA-N
XLogP7.23
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
CID 171459296
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
9-[2-[4-(2-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958111
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1-carbonitrile
CID 155080592
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
2-carbazol-9-yl-4,5-dimethylbenzonitrile;ethane
CID 144984345
9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958337

Frequently Asked Questions

What is the IUPAC name of 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile?
The IUPAC name of 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile (CID 171459293) is 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile.
What is the SMILES notation for 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile?
The canonical SMILES for 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile is Cc1cc(C)c(C)c(-c2ccc3c(-n4c5ccccc5c5cccc(C#N)c54)cccc3[n+]2C)c1.
What is the InChIKey of 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile?
The InChIKey is VEPPVQXMSSEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-15-26-28(34(29)4)13-8-14-31(26)35-30-12-6-5-10-24(30)25-11-7-9-23(19-33)32(25)35/h5-18H,1-4H3/q+1.
What are the key properties of 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile?
9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile has a molecular weight of 452.58 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile is sourced from PubChem (CID 171459293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).