3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline

C58H37N — CID 167410609

IUPAC3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7c8ccccc8c(-c8ccc(-c9cnc%10ccccc%10c9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C58H37N/c1-36-11-8-13-38-27-28-40-15-10-21-52(58(40)54(36)38)51-20-9-14-39-29-30-42-33-44(31-32-46(42)55(39)51)57-49-18-5-3-16-47(49)56(48-17-4-6-19-50(48)57)41-25-23-37(24-26-41)45-34-43-12-2-7-22-53(43)59-35-45/h2-35H,1H3
InChIKeyZLKNGGRZMVYSRG-UHFFFAOYSA-N
MW747.94 g/mol
LogP16.13
Rot. Bonds4

About 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline

3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline (PubChem CID 167410609) has the molecular formula C58H37N and a molecular weight of 747.94 g/mol. Its IUPAC name is 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
PubChem CID167410609
Molecular FormulaC58H37N
Molecular Weight747.94 g/mol
Exact Mass747.29
IUPAC Name3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7c8ccccc8c(-c8ccc(-c9cnc%10ccccc%10c9)cc8)c8ccccc78)ccc6c45)c3c12
InChIInChI=1S/C58H37N/c1-36-11-8-13-38-27-28-40-15-10-21-52(58(40)54(36)38)51-20-9-14-39-29-30-42-33-44(31-32-46(42)55(39)51)57-49-18-5-3-16-47(49)56(48-17-4-6-19-50(48)57)41-25-23-37(24-26-41)45-34-43-12-2-7-22-53(43)59-35-45/h2-35H,1H3
InChIKeyZLKNGGRZMVYSRG-UHFFFAOYSA-N
XLogP16.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
2-[10-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]anthracen-9-yl]imidazo[1,2-a]pyridine
CID 167411883
2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 167411349
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167412782
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412155
3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322558
2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
1-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-2-phenylbenzimidazole
CID 167412810
1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
CID 167412667

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline (CID 167410609) is 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7c8ccccc8c(-c8ccc(-c9cnc%10ccccc%10c9)cc8)c8ccccc78)ccc6c45)c3c12.
What is the InChIKey of 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline?
The InChIKey is ZLKNGGRZMVYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N/c1-36-11-8-13-38-27-28-40-15-10-21-52(58(40)54(36)38)51-20-9-14-39-29-30-42-33-44(31-32-46(42)55(39)51)57-49-18-5-3-16-47(49)56(48-17-4-6-19-50(48)57)41-25-23-37(24-26-41)45-34-43-12-2-7-22-53(43)59-35-45/h2-35H,1H3.
What are the key properties of 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline?
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline has a molecular weight of 747.94 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline is sourced from PubChem (CID 167410609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).