2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine

C22H13ClN2 — CID 121433910

IUPAC2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine
SMILESClc1cccc(-c2ncc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C22H13ClN2/c23-15-7-5-6-14(12-15)22-24-13-20-18-10-2-1-8-16(18)17-9-3-4-11-19(17)21(20)25-22/h1-13H
InChIKeyKKSXRKGOYRASJN-UHFFFAOYSA-N
MW340.81 g/mol
LogP6.26
Rot. Bonds1

About 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine

2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine (PubChem CID 121433910) has the molecular formula C22H13ClN2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine
PubChem CID121433910
Molecular FormulaC22H13ClN2
Molecular Weight340.81 g/mol
Exact Mass340.08
IUPAC Name2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine
SMILESClc1cccc(-c2ncc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C22H13ClN2/c23-15-7-5-6-14(12-15)22-24-13-20-18-10-2-1-8-16(18)17-9-3-4-11-19(17)21(20)25-22/h1-13H
InChIKeyKKSXRKGOYRASJN-UHFFFAOYSA-N
XLogP6.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 56.26
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 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine (CID 121433910) is 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine is Clc1cccc(-c2ncc3c4ccccc4c4ccccc4c3n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine?
The InChIKey is KKSXRKGOYRASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2/c23-15-7-5-6-14(12-15)22-24-13-20-18-10-2-1-8-16(18)17-9-3-4-11-19(17)21(20)25-22/h1-13H.
What are the key properties of 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine?
2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine has a molecular weight of 340.81 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 121433910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).