1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole

C32H26N3+ — CID 171459296

IUPAC1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc4ccc(-c5cc(C)cc(C)c5C)[n+](C)c4c3)c12
InChIInChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-14-23-13-15-24(19-31(23)34(29)5)35-30-12-7-6-9-25(30)26-10-8-11-28(33-4)32(26)35/h6-19H,1-3,5H3/q+1
InChIKeyRKOPMMWWJHXNOB-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.90
Rot. Bonds2

About 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole

1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole (PubChem CID 171459296) has the molecular formula C32H26N3+ and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole.

Molecular Properties

Compound Name1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
PubChem CID171459296
Molecular FormulaC32H26N3+
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc4ccc(-c5cc(C)cc(C)c5C)[n+](C)c4c3)c12
InChIInChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-14-23-13-15-24(19-31(23)34(29)5)35-30-12-7-6-9-25(30)26-10-8-11-28(33-4)32(26)35/h6-19H,1-3,5H3/q+1
InChIKeyRKOPMMWWJHXNOB-UHFFFAOYSA-N
XLogP7.90
TPSA13.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
CID 171459293
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
trimethyl-[9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-4-yl]carbazol-2-yl]germane
CID 171459403
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
CID 155604807
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole
CID 162186622
2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459433
1-[9-(2-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole
CID 140759923
2-ethyl-4-methyl-1-phenyl-5-(2,3,5-trimethylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123964465

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole?
The IUPAC name of 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole (CID 171459296) is 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole.
What is the SMILES notation for 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole?
The canonical SMILES for 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole is [C-]#[N+]c1cccc2c3ccccc3n(-c3ccc4ccc(-c5cc(C)cc(C)c5C)[n+](C)c4c3)c12.
What is the InChIKey of 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole?
The InChIKey is RKOPMMWWJHXNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N3/c1-20-17-21(2)22(3)27(18-20)29-16-14-23-13-15-24(19-31(23)34(29)5)35-30-12-7-6-9-25(30)26-10-8-11-28(33-4)32(26)35/h6-19H,1-3,5H3/q+1.
What are the key properties of 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole?
1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole has a molecular weight of 452.58 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole is sourced from PubChem (CID 171459296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).