4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline

C45H32N2 — CID 145221323

IUPAC4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESCCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)nc2c1ccc1c(C)ccnc12
InChIInChI=1S/C45H32N2/c1-3-29-27-41(47-45-32(29)22-21-31-28(2)25-26-46-44(31)45)35-23-24-40(34-16-8-7-15-33(34)35)43-38-19-11-9-17-36(38)42(30-13-5-4-6-14-30)37-18-10-12-20-39(37)43/h4-27H,3H2,1-2H3
InChIKeyKHKNXBKNADWFDY-UHFFFAOYSA-N
MW600.77 g/mol
LogP12.11
Rot. Bonds4

About 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline

4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 145221323) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
PubChem CID145221323
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESCCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)nc2c1ccc1c(C)ccnc12
InChIInChI=1S/C45H32N2/c1-3-29-27-41(47-45-32(29)22-21-31-28(2)25-26-46-44(31)45)35-23-24-40(34-16-8-7-15-33(34)35)43-38-19-11-9-17-36(38)42(30-13-5-4-6-14-30)37-18-10-12-20-39(37)43/h4-27H,3H2,1-2H3
InChIKeyKHKNXBKNADWFDY-UHFFFAOYSA-N
XLogP12.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(3,5-diphenylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 175634736
4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
CID 23405089
2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405079
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
4-methyl-2-phenyl-1,10-phenanthroline
CID 161241455
4-ethyl-9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,10-phenanthroline;4-methyl-9-phenyl-2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;4-methyl-9-phenyl-2-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;4-methyl-9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 159181351
7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 158522019
4-ethyl-2-methyl-1,10-phenanthroline
CID 71021976
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 145221323) is 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline is CCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)nc2c1ccc1c(C)ccnc12.
What is the InChIKey of 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is KHKNXBKNADWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-3-29-27-41(47-45-32(29)22-21-31-28(2)25-26-46-44(31)45)35-23-24-40(34-16-8-7-15-33(34)35)43-38-19-11-9-17-36(38)42(30-13-5-4-6-14-30)37-18-10-12-20-39(37)43/h4-27H,3H2,1-2H3.
What are the key properties of 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?
4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 600.77 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-2-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 145221323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).