4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine

C25H18N2 — CID 146568663

IUPAC4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)nc(-c2ccccc2)n1
InChIInChI=1S/C25H18N2/c1-17-15-24(27-25(26-17)18-9-3-2-4-10-18)23-16-19-11-5-6-12-20(19)21-13-7-8-14-22(21)23/h2-16H,1H3
InChIKeyYZAVRFSBBICMRH-UHFFFAOYSA-N
MW346.43 g/mol
LogP6.43
Rot. Bonds2

About 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine

4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine (PubChem CID 146568663) has the molecular formula C25H18N2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
PubChem CID146568663
Molecular FormulaC25H18N2
Molecular Weight346.43 g/mol
Exact Mass346.15
IUPAC Name4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)nc(-c2ccccc2)n1
InChIInChI=1S/C25H18N2/c1-17-15-24(27-25(26-17)18-9-3-2-4-10-18)23-16-19-11-5-6-12-20(19)21-13-7-8-14-22(21)23/h2-16H,1H3
InChIKeyYZAVRFSBBICMRH-UHFFFAOYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 56.43
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 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine?
The IUPAC name of 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine (CID 146568663) is 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine?
The canonical SMILES for 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine is Cc1cc(-c2cc3ccccc3c3ccccc23)nc(-c2ccccc2)n1.
What is the InChIKey of 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine?
The InChIKey is YZAVRFSBBICMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2/c1-17-15-24(27-25(26-17)18-9-3-2-4-10-18)23-16-19-11-5-6-12-20(19)21-13-7-8-14-22(21)23/h2-16H,1H3.
What are the key properties of 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine?
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine has a molecular weight of 346.43 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine is sourced from PubChem (CID 146568663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).