1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium

C30H23N2+ — CID 58224559

IUPAC1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium
SMILESCc1cccc2c3cc(-c4ccccc4)ccc3c3nc(-c4ccccc4)c[n+](C)c3c12
InChIInChI=1S/C30H23N2/c1-20-10-9-15-24-26-18-23(21-11-5-3-6-12-21)16-17-25(26)29-30(28(20)24)32(2)19-27(31-29)22-13-7-4-8-14-22/h3-19H,1-2H3/q+1
InChIKeyFEZOJMWMDKFLDF-UHFFFAOYSA-N
MW411.53 g/mol
LogP7.01
Rot. Bonds2

About 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium

1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium (PubChem CID 58224559) has the molecular formula C30H23N2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium.

Molecular Properties

Compound Name1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium
PubChem CID58224559
Molecular FormulaC30H23N2+
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Name1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium
SMILESCc1cccc2c3cc(-c4ccccc4)ccc3c3nc(-c4ccccc4)c[n+](C)c3c12
InChIInChI=1S/C30H23N2/c1-20-10-9-15-24-26-18-23(21-11-5-3-6-12-21)16-17-25(26)29-30(28(20)24)32(2)19-27(31-29)22-13-7-4-8-14-22/h3-19H,1-2H3/q+1
InChIKeyFEZOJMWMDKFLDF-UHFFFAOYSA-N
XLogP7.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,6,9,12-tetramethyl-3-phenylphenanthro[9,10-b]pyrazin-1-ium
CID 59755252
7,10-dimethoxy-1,12-dimethyl-3-phenylphenanthro[9,10-b]pyrazin-1-ium
CID 59755253
2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
CID 163585740
2,4-diphenyl-6-triphenylen-2-ylpyridine
CID 118490712
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,4-di(triphenylen-2-yl)benzo[h]quinoline
CID 89137414
(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate
CID 175082888
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
5-(4-methylphenyl)rubicene
CID 71421562
4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 161256909

Frequently Asked Questions

What is the IUPAC name of 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium?
The IUPAC name of 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium (CID 58224559) is 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium.
What is the SMILES notation for 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium?
The canonical SMILES for 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium is Cc1cccc2c3cc(-c4ccccc4)ccc3c3nc(-c4ccccc4)c[n+](C)c3c12.
What is the InChIKey of 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium?
The InChIKey is FEZOJMWMDKFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2/c1-20-10-9-15-24-26-18-23(21-11-5-3-6-12-21)16-17-25(26)29-30(28(20)24)32(2)19-27(31-29)22-13-7-4-8-14-22/h3-19H,1-2H3/q+1.
What are the key properties of 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium?
1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium has a molecular weight of 411.53 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium is sourced from PubChem (CID 58224559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).