1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium

C28H31N2+ — CID 158426429

IUPAC1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium
SMILESCc1ccc2c3c(ccc2c1)-c1cc(-n2ccc[n+]2C)c(C)cc1C(C)(C)C3(C)C
InChIInChI=1S/C28H31N2/c1-18-9-11-21-20(15-18)10-12-22-23-17-25(30-14-8-13-29(30)7)19(2)16-24(23)27(3,4)28(5,6)26(21)22/h8-17H,1-7H3/q+1
InChIKeyNAWNOFPQUVTHSU-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.31
Rot. Bonds1

About 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium

1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium (PubChem CID 158426429) has the molecular formula C28H31N2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium.

Molecular Properties

Compound Name1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium
PubChem CID158426429
Molecular FormulaC28H31N2+
Molecular Weight395.57 g/mol
Exact Mass395.25
IUPAC Name1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium
SMILESCc1ccc2c3c(ccc2c1)-c1cc(-n2ccc[n+]2C)c(C)cc1C(C)(C)C3(C)C
InChIInChI=1S/C28H31N2/c1-18-9-11-21-20(15-18)10-12-22-23-17-25(30-14-8-13-29(30)7)19(2)16-24(23)27(3,4)28(5,6)26(21)22/h8-17H,1-7H3/q+1
InChIKeyNAWNOFPQUVTHSU-UHFFFAOYSA-N
XLogP6.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140940624
3,9,11,11-tetramethylbenzo[a]fluorene
CID 59806680
1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium
CID 162212615
1-(7-fluoro-2-methyldibenzofuran-3-yl)-2-methylpyrazol-2-ium
CID 153464716
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827550
1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
CID 159556617
ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
CID 144670692
2,7-dimethylphenanthrene;ethane
CID 91503011
2,9,9,10-tetramethyl-3-(1-methylpyridin-1-ium-2-yl)acridine
CID 140839461
1,4-dimethyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
CID 123422045

Frequently Asked Questions

What is the IUPAC name of 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium?
The IUPAC name of 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium (CID 158426429) is 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium.
What is the SMILES notation for 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium?
The canonical SMILES for 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium is Cc1ccc2c3c(ccc2c1)-c1cc(-n2ccc[n+]2C)c(C)cc1C(C)(C)C3(C)C.
What is the InChIKey of 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium?
The InChIKey is NAWNOFPQUVTHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2/c1-18-9-11-21-20(15-18)10-12-22-23-17-25(30-14-8-13-29(30)7)19(2)16-24(23)27(3,4)28(5,6)26(21)22/h8-17H,1-7H3/q+1.
What are the key properties of 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium?
1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium has a molecular weight of 395.57 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium is sourced from PubChem (CID 158426429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).