3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine

C55H36N2 — CID 167410398

IUPAC3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccccc%10)nn9)c9ccccc89)cc7)ccc6c45)c3c12
InChIInChI=1S/C55H36N2/c1-35-10-7-13-39-24-25-41-15-9-19-50(55(41)53(35)39)49-18-8-14-40-26-27-43-34-42(28-29-45(43)54(40)49)36-20-22-37(23-21-36)44-30-31-48(47-17-6-5-16-46(44)47)52-33-32-51(56-57-52)38-11-3-2-4-12-38/h2-34H,1H3
InChIKeyNIRUNGLUVWHXTP-UHFFFAOYSA-N
MW724.91 g/mol
LogP14.89
Rot. Bonds5

About 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine

3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine (PubChem CID 167410398) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine.

Molecular Properties

Compound Name3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
PubChem CID167410398
Molecular FormulaC55H36N2
Molecular Weight724.91 g/mol
Exact Mass724.29
IUPAC Name3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccccc%10)nn9)c9ccccc89)cc7)ccc6c45)c3c12
InChIInChI=1S/C55H36N2/c1-35-10-7-13-39-24-25-41-15-9-19-50(55(41)53(35)39)49-18-8-14-40-26-27-43-34-42(28-29-45(43)54(40)49)36-20-22-37(23-21-36)44-30-31-48(47-17-6-5-16-46(44)47)52-33-32-51(56-57-52)38-11-3-2-4-12-38/h2-34H,1H3
InChIKeyNIRUNGLUVWHXTP-UHFFFAOYSA-N
XLogP14.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 514.89
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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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]naphthalen-1-yl]phenyl]pyridine
CID 167411426
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
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-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
CID 167412667
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
2-[10-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]anthracen-9-yl]imidazo[1,2-a]pyridine
CID 167411883
1-(4,5-diphenylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)pyrene
CID 123142819
2-[4-[5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenylpyridine
CID 118075155
2-benzo[g]phenanthren-3-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170132140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine?
The IUPAC name of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine (CID 167410398) is 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine.
What is the SMILES notation for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine?
The canonical SMILES for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccccc%10)nn9)c9ccccc89)cc7)ccc6c45)c3c12.
What is the InChIKey of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine?
The InChIKey is NIRUNGLUVWHXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2/c1-35-10-7-13-39-24-25-41-15-9-19-50(55(41)53(35)39)49-18-8-14-40-26-27-43-34-42(28-29-45(43)54(40)49)36-20-22-37(23-21-36)44-30-31-48(47-17-6-5-16-46(44)47)52-33-32-51(56-57-52)38-11-3-2-4-12-38/h2-34H,1H3.
What are the key properties of 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine?
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine has a molecular weight of 724.91 g/mol, XLogP of 14.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine is sourced from PubChem (CID 167410398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).