9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline

C52H34N2 — CID 139501411

IUPAC9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline
SMILESC1=CC2C=Cc3ccc(-c4ccc(-c5c6cccc(-c7ccc8ccccc8c7)c6cc6c(-c7ccc8ccccc8c7)cccc56)cc4)nc3C2N=C1
InChIInChI=1S/C52H34N2/c1-3-10-39-30-41(25-17-33(39)8-1)43-13-5-15-45-47(43)32-48-44(42-26-18-34-9-2-4-11-40(34)31-42)14-6-16-46(48)50(45)36-21-19-35(20-22-36)49-28-27-38-24-23-37-12-7-29-53-51(37)52(38)54-49/h1-32,37,51H
InChIKeyHHVLDWORYHVDJK-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.69
Rot. Bonds4

About 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline

9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline (PubChem CID 139501411) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline
PubChem CID139501411
Molecular FormulaC52H34N2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC Name9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline
SMILESC1=CC2C=Cc3ccc(-c4ccc(-c5c6cccc(-c7ccc8ccccc8c7)c6cc6c(-c7ccc8ccccc8c7)cccc56)cc4)nc3C2N=C1
InChIInChI=1S/C52H34N2/c1-3-10-39-30-41(25-17-33(39)8-1)43-13-5-15-45-47(43)32-48-44(42-26-18-34-9-2-4-11-40(34)31-42)14-6-16-46(48)50(45)36-21-19-35(20-22-36)49-28-27-38-24-23-37-12-7-29-53-51(37)52(38)54-49/h1-32,37,51H
InChIKeyHHVLDWORYHVDJK-UHFFFAOYSA-N
XLogP13.69
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenyl-4a,10b-dihydro-1,10-phenanthroline
CID 172547604
9-(7-naphthalen-2-ylnaphthalen-2-yl)-10-(4-naphthalen-1-ylphenyl)anthracene
CID 123979832
9,10-bis(3-naphthalen-1-ylphenyl)anthracene;9,10-bis(3-naphthalen-2-ylphenyl)anthracene;9-(3-naphthalen-1-ylphenyl)-10-(4-phenylphenyl)anthracene;9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 159387221
9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-(4-naphthalen-1-ylphenyl)anthracene
CID 58856463
9-(4-naphthalen-1-ylphenyl)-10-[7-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]anthracene;9-(4-naphthalen-1-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 160960650
9,10-bis(3-naphthalen-1-ylphenyl)anthracene;9,10-bis(3-naphthalen-2-ylphenyl)anthracene;9,10-bis(4-naphthalen-1-ylphenyl)anthracene;9,10-bis(4-naphthalen-2-ylphenyl)anthracene;9-(3-naphthalen-1-ylphenyl)-10-(4-phenylphenyl)anthracene;9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(3-phenylphenyl)anthracene
CID 161131758
9-(4-naphthalen-2-ylphenyl)-10-[4-[5-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]phenyl]anthracene
CID 59523732
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
9-(4-naphthalen-1-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-2-ylphenyl)phenyl]anthracene
CID 159854260
9-naphthalen-2-yl-10-[4-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene
CID 59523734
9-naphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracene;9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 157304390
methane;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 142384743

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline?
The IUPAC name of 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline (CID 139501411) is 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline.
What is the SMILES notation for 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline?
The canonical SMILES for 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline is C1=CC2C=Cc3ccc(-c4ccc(-c5c6cccc(-c7ccc8ccccc8c7)c6cc6c(-c7ccc8ccccc8c7)cccc56)cc4)nc3C2N=C1.
What is the InChIKey of 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline?
The InChIKey is HHVLDWORYHVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-3-10-39-30-41(25-17-33(39)8-1)43-13-5-15-45-47(43)32-48-44(42-26-18-34-9-2-4-11-40(34)31-42)14-6-16-46(48)50(45)36-21-19-35(20-22-36)49-28-27-38-24-23-37-12-7-29-53-51(37)52(38)54-49/h1-32,37,51H.
What are the key properties of 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline?
9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline has a molecular weight of 686.86 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,5-dinaphthalen-2-ylanthracen-9-yl)phenyl]-4a,10b-dihydro-1,10-phenanthroline is sourced from PubChem (CID 139501411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).