3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine

C29H20N2 — CID 59090361

IUPAC3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
SMILESCc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccccc2)cc1
InChIInChI=1S/C29H20N2/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)30-28-24-13-7-5-11-22(24)23-12-6-8-14-25(23)29(28)31-27/h2-18H,1H3
InChIKeyQSMUZYKCAUDNHT-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.58
Rot. Bonds2

About 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine

3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine (PubChem CID 59090361) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
PubChem CID59090361
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
SMILESCc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccccc2)cc1
InChIInChI=1S/C29H20N2/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)30-28-24-13-7-5-11-22(24)23-12-6-8-14-25(23)29(28)31-27/h2-18H,1H3
InChIKeyQSMUZYKCAUDNHT-UHFFFAOYSA-N
XLogP7.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine (CID 59090361) is 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine is Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine?
The InChIKey is QSMUZYKCAUDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)30-28-24-13-7-5-11-22(24)23-12-6-8-14-25(23)29(28)31-27/h2-18H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine?
3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine has a molecular weight of 396.49 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 59090361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).