3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium

C21H16N3+ — CID 10692904

IUPAC3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium
SMILESC[n+]1c2c3ccccc3c3ccccc3c2nn1-c1ccccc1
InChIInChI=1S/C21H16N3/c1-23-21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22-24(23)15-9-3-2-4-10-15/h2-14H,1H3/q+1
InChIKeyNOWLHJBNUAAITC-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.16
Rot. Bonds1

About 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium

3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium (PubChem CID 10692904) has the molecular formula C21H16N3+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium
PubChem CID10692904
Molecular FormulaC21H16N3+
Molecular Weight310.38 g/mol
Exact Mass310.13
IUPAC Name3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium
SMILESC[n+]1c2c3ccccc3c3ccccc3c2nn1-c1ccccc1
InChIInChI=1S/C21H16N3/c1-23-21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22-24(23)15-9-3-2-4-10-15/h2-14H,1H3/q+1
InChIKeyNOWLHJBNUAAITC-UHFFFAOYSA-N
XLogP4.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methyl-3-phenyltetrazol-2-ium
CID 22973548
2-tert-butyl-3-phenyltetrazol-2-ium
CID 58319962
5-methyl-2,3-diphenyltetrazol-2-ium chloride
CID 13010650
2-phenylphenanthro[9,10-c]pyrrole
CID 150501713
3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
CID 88853117
2-phenyl-1-propyltriazol-1-ium chloride
CID 163986412
2,4-diphenyl-1-propan-2-yltriazol-1-ium
CID 14041634
23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 140956310
5-butyl-2,3-diphenyltetrazol-2-ium
CID 2916216
4,7-dimethyl-2-phenylindazole
CID 175730275
butane;2,3-dimethylbenzo[e]benzotriazol-3-ium
CID 90694366
2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium?
The IUPAC name of 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium (CID 10692904) is 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium.
What is the SMILES notation for 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium?
The canonical SMILES for 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium is C[n+]1c2c3ccccc3c3ccccc3c2nn1-c1ccccc1.
What is the InChIKey of 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium?
The InChIKey is NOWLHJBNUAAITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N3/c1-23-21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22-24(23)15-9-3-2-4-10-15/h2-14H,1H3/q+1.
What are the key properties of 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium?
3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium has a molecular weight of 310.38 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylphenanthro[9,10-d]triazol-3-ium is sourced from PubChem (CID 10692904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).