3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine

C50H33N — CID 167411426

IUPAC3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9cccnc9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C50H33N/c1-32-8-4-9-35-21-22-37-11-6-16-47(50(37)48(32)35)46-15-5-10-36-23-24-39-30-38(25-26-43(39)49(36)46)42-28-27-41(44-13-2-3-14-45(42)44)34-19-17-33(18-20-34)40-12-7-29-51-31-40/h2-31H,1H3
InChIKeyHYAQNEPDBUXVIB-UHFFFAOYSA-N
MW647.82 g/mol
LogP13.82
Rot. Bonds4

About 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine

3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine (PubChem CID 167411426) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
PubChem CID167411426
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC Name3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9cccnc9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C50H33N/c1-32-8-4-9-35-21-22-37-11-6-16-47(50(37)48(32)35)46-15-5-10-36-23-24-39-30-38(25-26-43(39)49(36)46)42-28-27-41(44-13-2-3-14-45(42)44)34-19-17-33(18-20-34)40-12-7-29-51-31-40/h2-31H,1H3
InChIKeyHYAQNEPDBUXVIB-UHFFFAOYSA-N
XLogP13.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167412782
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
3-(5-methylnaphthalen-2-yl)pyridine
CID 126628486
1-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-2-phenylbenzimidazole
CID 167412810
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412155
2-[3,5-di(fluoranthen-3-yl)phenyl]-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466310
2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264454
4-(4-fluoranthen-3-ylphenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine (CID 167411426) is 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9cccnc9)cc8)c8ccccc78)ccc6c45)c3c12.
What is the InChIKey of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The InChIKey is HYAQNEPDBUXVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-32-8-4-9-35-21-22-37-11-6-16-47(50(37)48(32)35)46-15-5-10-36-23-24-39-30-38(25-26-43(39)49(36)46)42-28-27-41(44-13-2-3-14-45(42)44)34-19-17-33(18-20-34)40-12-7-29-51-31-40/h2-31H,1H3.
What are the key properties of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine has a molecular weight of 647.82 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine is sourced from PubChem (CID 167411426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).