5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene

C48H32 — CID 156656832

IUPAC5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(C3=C4C=CC=CC4C4C(=C3)C=Cc3ccccc34)c2c1[2H]
InChIInChI=1S/C48H32/c1-2-13-35-29-36(27-23-31(35)11-1)32-21-25-34(26-22-32)46-41-17-7-9-19-43(41)48(44-20-10-8-18-42(44)46)45-30-37-28-24-33-12-3-4-14-38(33)47(37)40-16-6-5-15-39(40)45/h1-30,40,47H/i7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyYWVHJRDRCLSLEX-GEHMGHGBSA-N
MW616.83 g/mol
LogP12.73
Rot. Bonds3

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene (PubChem CID 156656832) has the molecular formula C48H32 and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene.

Molecular Properties

Compound Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
PubChem CID156656832
Molecular FormulaC48H32
Molecular Weight616.83 g/mol
Exact Mass616.30
IUPAC Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(C3=C4C=CC=CC4C4C(=C3)C=Cc3ccccc34)c2c1[2H]
InChIInChI=1S/C48H32/c1-2-13-35-29-36(27-23-31(35)11-1)32-21-25-34(26-22-32)46-41-17-7-9-19-43(41)48(44-20-10-8-18-42(44)46)45-30-37-28-24-33-12-3-4-14-38(33)47(37)40-16-6-5-15-39(40)45/h1-30,40,47H/i7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyYWVHJRDRCLSLEX-GEHMGHGBSA-N
XLogP12.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
CID 156656913
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
CID 167407292
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215
1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene
CID 155641581
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646952
2,4-dinaphthalen-2-yl-6-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 164970097
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 176786276
9-[4-(4,4a-dihydronaphthalen-1-yl)phenyl]-10-(3-naphthalen-2-ylphenyl)anthracene
CID 143254486

Frequently Asked Questions

What is the IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?
The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene (CID 156656832) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene.
What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?
The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(C3=C4C=CC=CC4C4C(=C3)C=Cc3ccccc34)c2c1[2H].
What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?
The InChIKey is YWVHJRDRCLSLEX-GEHMGHGBSA-N. The full InChI is InChI=1S/C48H32/c1-2-13-35-29-36(27-23-31(35)11-1)32-21-25-34(26-22-32)46-41-17-7-9-19-43(41)48(44-20-10-8-18-42(44)46)45-30-37-28-24-33-12-3-4-14-38(33)47(37)40-16-6-5-15-39(40)45/h1-30,40,47H/i7D,8D,9D,10D,17D,18D,19D,20D.
What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene has a molecular weight of 616.83 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene is sourced from PubChem (CID 156656832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).