3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine

C46H28N2 — CID 59575267

IUPAC3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine
SMILESc1cc(-c2cccc(-c3cc4c5ccccc5c5ccccc5c4cn3)c2)cc(-c2cc3c4ccccc4c4ccccc4c3cn2)c1
InChIInChI=1S/C46H28N2/c1-5-19-37-33(15-1)35-17-3-7-21-39(35)43-27-47-45(25-41(37)43)31-13-9-11-29(23-31)30-12-10-14-32(24-30)46-26-42-38-20-6-2-16-34(38)36-18-4-8-22-40(36)44(42)28-48-46/h1-28H
InChIKeyBWYHJZHWOHTNAQ-UHFFFAOYSA-N
MW608.74 g/mol
LogP12.40
Rot. Bonds3

About 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine

3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine (PubChem CID 59575267) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine.

Molecular Properties

Compound Name3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine
PubChem CID59575267
Molecular FormulaC46H28N2
Molecular Weight608.74 g/mol
Exact Mass608.23
IUPAC Name3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine
SMILESc1cc(-c2cccc(-c3cc4c5ccccc5c5ccccc5c4cn3)c2)cc(-c2cc3c4ccccc4c4ccccc4c3cn2)c1
InChIInChI=1S/C46H28N2/c1-5-19-37-33(15-1)35-17-3-7-21-39(35)43-27-47-45(25-41(37)43)31-13-9-11-29(23-31)30-12-10-14-32(24-30)46-26-42-38-20-6-2-16-34(38)36-18-4-8-22-40(36)44(42)28-48-46/h1-28H
InChIKeyBWYHJZHWOHTNAQ-UHFFFAOYSA-N
XLogP12.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 512.40
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-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine?
The IUPAC name of 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine (CID 59575267) is 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine.
What is the SMILES notation for 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine?
The canonical SMILES for 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine is c1cc(-c2cccc(-c3cc4c5ccccc5c5ccccc5c4cn3)c2)cc(-c2cc3c4ccccc4c4ccccc4c3cn2)c1.
What is the InChIKey of 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine?
The InChIKey is BWYHJZHWOHTNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-5-19-37-33(15-1)35-17-3-7-21-39(35)43-27-47-45(25-41(37)43)31-13-9-11-29(23-31)30-12-10-14-32(24-30)46-26-42-38-20-6-2-16-34(38)36-18-4-8-22-40(36)44(42)28-48-46/h1-28H.
What are the key properties of 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine?
3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine has a molecular weight of 608.74 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenanthro[9,10-c]pyridine is sourced from PubChem (CID 59575267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).