3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline

C36H22N2 — CID 145221321

IUPAC3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)c4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C36H22N2/c1-3-11-29-24(8-1)20-25-9-2-4-12-30(25)34(29)33-18-17-28(31-13-5-6-14-32(31)33)27-21-26-16-15-23-10-7-19-37-35(23)36(26)38-22-27/h1-22H
InChIKeyIQXJETDHHROINW-UHFFFAOYSA-N
MW482.59 g/mol
LogP9.58
Rot. Bonds2

About 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline

3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 145221321) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID145221321
Molecular FormulaC36H22N2
Molecular Weight482.59 g/mol
Exact Mass482.18
IUPAC Name3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)c4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C36H22N2/c1-3-11-29-24(8-1)20-25-9-2-4-12-30(25)34(29)33-18-17-28(31-13-5-6-14-32(31)33)27-21-26-16-15-23-10-7-19-37-35(23)36(26)38-22-27/h1-22H
InChIKeyIQXJETDHHROINW-UHFFFAOYSA-N
XLogP9.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 59.58
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

3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
CID 139567205
4-(4-anthracen-9-ylnaphthalen-1-yl)pyridine
CID 141277666
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
5-(2-pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211629
iridium(3+);1,10-phenanthroline
CID 175702049
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902

Frequently Asked Questions

What is the IUPAC name of 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 145221321) is 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline is c1ccc2c(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)c4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is IQXJETDHHROINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-3-11-29-24(8-1)20-25-9-2-4-12-30(25)34(29)33-18-17-28(31-13-5-6-14-32(31)33)27-21-26-16-15-23-10-7-19-37-35(23)36(26)38-22-27/h1-22H.
What are the key properties of 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline?
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 482.59 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 145221321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).