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

C50H33N — CID 167412782

IUPAC2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccccn9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C50H33N/c1-32-9-6-10-35-22-23-37-12-8-16-46(50(37)48(32)35)45-15-7-11-36-24-25-39-31-38(26-27-42(39)49(36)45)41-29-28-40(43-13-2-3-14-44(41)43)33-18-20-34(21-19-33)47-17-4-5-30-51-47/h2-31H,1H3
InChIKeyLHDCALIMMXJSTR-UHFFFAOYSA-N
MW647.82 g/mol
LogP13.82
Rot. Bonds4

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

2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine (PubChem CID 167412782) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
PubChem CID167412782
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC Name2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccccn9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C50H33N/c1-32-9-6-10-35-22-23-37-12-8-16-46(50(37)48(32)35)45-15-7-11-36-24-25-39-31-38(26-27-42(39)49(36)45)41-29-28-40(43-13-2-3-14-44(41)43)33-18-20-34(21-19-33)47-17-4-5-30-51-47/h2-31H,1H3
InChIKeyLHDCALIMMXJSTR-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

3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167411426
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412155
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
2-[3-methyl-5-(3-naphthalen-1-ylanthracen-9-yl)phenyl]pyridine
CID 141483257
2-[2-[4-[9-[5-[4-(4-pyridin-2-ylphenyl)phenyl]fluoranthen-3-yl]fluoranthen-2-yl]phenyl]phenyl]pyridine
CID 134448228
ethane;4-fluoranthen-3-yl-N-(4-fluoranthen-3-ylphenyl)-N-(4-pyridin-2-ylphenyl)aniline
CID 144605037
1-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-2-phenylbenzimidazole
CID 167412810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine (CID 167412782) is 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccccn9)cc8)c8ccccc78)ccc6c45)c3c12.
What is the InChIKey of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
The InChIKey is LHDCALIMMXJSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-32-9-6-10-35-22-23-37-12-8-16-46(50(37)48(32)35)45-15-7-11-36-24-25-39-31-38(26-27-42(39)49(36)45)41-29-28-40(43-13-2-3-14-44(41)43)33-18-20-34(21-19-33)47-17-4-5-30-51-47/h2-31H,1H3.
What are the key properties of 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine?
2-[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 2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine is sourced from PubChem (CID 167412782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).