9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline

C48H36N2 — CID 59010491

IUPAC9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8ccc(-c9cc(C)cc(C)c9)cc8c7n6)cc5)nc4c3c2)c1
InChIInChI=1S/C48H36N2/c1-29-21-30(2)24-41(23-29)39-15-7-33-5-13-37-17-19-45(49-47(37)43(33)27-39)35-9-11-36(12-10-35)46-20-18-38-14-6-34-8-16-40(28-44(34)48(38)50-46)42-25-31(3)22-32(4)26-42/h5-28H,1-4H3
InChIKeySMMCODGSAZTFGF-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.99
Rot. Bonds4

About 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline

9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline (PubChem CID 59010491) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline
PubChem CID59010491
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8ccc(-c9cc(C)cc(C)c9)cc8c7n6)cc5)nc4c3c2)c1
InChIInChI=1S/C48H36N2/c1-29-21-30(2)24-41(23-29)39-15-7-33-5-13-37-17-19-45(49-47(37)43(33)27-39)35-9-11-36(12-10-35)46-20-18-38-14-6-34-8-16-40(28-44(34)48(38)50-46)42-25-31(3)22-32(4)26-42/h5-28H,1-4H3
InChIKeySMMCODGSAZTFGF-UHFFFAOYSA-N
XLogP12.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.99
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

3,6-bis(3,5-dimethylphenyl)phenanthrene
CID 91501927
9-naphthalen-2-yl-2-[4-(9-naphthalen-2-ylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010374
2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
CID 59010486
4,9-diphenyl-2-[4-(9-phenylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010497
2,9-bis(4-methylphenyl)-1,10-phenanthroline;carbanide;ethane;tungsten(2+)
CID 159989944
2,6,11-tris(3,5-dimethylphenyl)triphenylene
CID 58219987
9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
CID 59010410
2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010507
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
2-(3,5-dimethylphenyl)-7-phenylquinoline
CID 58162359
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline?
The IUPAC name of 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline (CID 59010491) is 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline?
The canonical SMILES for 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline is Cc1cc(C)cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc8ccc(-c9cc(C)cc(C)c9)cc8c7n6)cc5)nc4c3c2)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline?
The InChIKey is SMMCODGSAZTFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-29-21-30(2)24-41(23-29)39-15-7-33-5-13-37-17-19-45(49-47(37)43(33)27-39)35-9-11-36(12-10-35)46-20-18-38-14-6-34-8-16-40(28-44(34)48(38)50-46)42-25-31(3)22-32(4)26-42/h5-28H,1-4H3.
What are the key properties of 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline?
9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline has a molecular weight of 640.83 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-2-[4-[9-(3,5-dimethylphenyl)benzo[h]quinolin-2-yl]phenyl]benzo[h]quinoline is sourced from PubChem (CID 59010491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).