9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene

C40H28 — CID 140906445

IUPAC9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
SMILESC1=CC2C=C(c3ccc4ccccc4c3)C=CC2C=C1c1cccc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C40H28/c1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40/h1-26,32,34H
InChIKeyDXZBHIHQBMUPMR-UHFFFAOYSA-N
MW508.66 g/mol
LogP10.65
Rot. Bonds3

About 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene

9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene (PubChem CID 140906445) has the molecular formula C40H28 and a molecular weight of 508.66 g/mol. Its IUPAC name is 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene.

Molecular Properties

Compound Name9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
PubChem CID140906445
Molecular FormulaC40H28
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
SMILESC1=CC2C=C(c3ccc4ccccc4c3)C=CC2C=C1c1cccc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C40H28/c1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40/h1-26,32,34H
InChIKeyDXZBHIHQBMUPMR-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805318
9-[3-(6-naphthalen-2-yl-4,8-diphenylnaphthalen-2-yl)phenyl]phenanthrene
CID 58160982
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
6-naphthalen-2-yl-12-(3-naphthalen-2-ylphenyl)chrysene
CID 59399025
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
2-naphthalen-2-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58322853
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
2-naphthalen-1-yl-9-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58322677
9-[3-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthrene;3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-(3-phenylphenyl)phenanthrene;9-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]phenanthrene;9-[3-(7-phenanthren-9-ylnaphthalen-2-yl)phenyl]phenanthrene;9-[4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene
CID 159137471
7-naphthalen-2-yl-2-phenanthren-9-yl-9-phenylphenanthrene
CID 59390470
2-naphthalen-2-yl-9-(3-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58322858

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene?
The IUPAC name of 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene (CID 140906445) is 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene.
What is the SMILES notation for 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene?
The canonical SMILES for 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene is C1=CC2C=C(c3ccc4ccccc4c3)C=CC2C=C1c1cccc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene?
The InChIKey is DXZBHIHQBMUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28/c1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40/h1-26,32,34H.
What are the key properties of 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene?
9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene has a molecular weight of 508.66 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene is sourced from PubChem (CID 140906445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).