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

C48H30 — CID 156663096

IUPAC5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccccc45)c3)c2c1[2H]
InChIInChI=1S/C48H30/c1-3-18-36-31(13-1)15-12-26-37(36)33-16-11-17-34(29-33)47-41-22-7-9-24-43(41)48(44-25-10-8-23-42(44)47)45-30-35-28-27-32-14-2-4-19-38(32)46(35)40-21-6-5-20-39(40)45/h1-30H/i7D,8D,9D,10D,22D,23D,24D,25D
InChIKeyQGLNONQJGSPPHX-WKYJRMAYSA-N
MW614.82 g/mol
LogP13.61
Rot. Bonds3

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

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene (PubChem CID 156663096) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
PubChem CID156663096
Molecular FormulaC48H30
Molecular Weight614.82 g/mol
Exact Mass614.28
IUPAC Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccccc45)c3)c2c1[2H]
InChIInChI=1S/C48H30/c1-3-18-36-31(13-1)15-12-26-37(36)33-16-11-17-34(29-33)47-41-22-7-9-24-43(41)48(44-25-10-8-23-42(44)47)45-30-35-28-27-32-14-2-4-19-38(32)46(35)40-21-6-5-20-39(40)45/h1-30H/i7D,8D,9D,10D,22D,23D,24D,25D
InChIKeyQGLNONQJGSPPHX-WKYJRMAYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703183
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703193
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene;21-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 163546344
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646878
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
CID 162703157
1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646881
10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473431
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran
CID 153474851
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436562
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487541
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715

Frequently Asked Questions

What is the IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene?
The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene (CID 156663096) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene.
What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene?
The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccccc45)c3)c2c1[2H].
What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene?
The InChIKey is QGLNONQJGSPPHX-WKYJRMAYSA-N. The full InChI is InChI=1S/C48H30/c1-3-18-36-31(13-1)15-12-26-37(36)33-16-11-17-34(29-33)47-41-22-7-9-24-43(41)48(44-25-10-8-23-42(44)47)45-30-35-28-27-32-14-2-4-19-38(32)46(35)40-21-6-5-20-39(40)45/h1-30H/i7D,8D,9D,10D,22D,23D,24D,25D.
What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene?
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene has a molecular weight of 614.82 g/mol, XLogP of 13.61, 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-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene is sourced from PubChem (CID 156663096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).