8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene

C44H28 — CID 162703157

IUPAC8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5cc(-c6ccccc6)ccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28/c1-3-13-29(14-4-1)31-25-26-34-32(27-31)23-24-33-28-41(35-17-7-8-18-36(35)43(33)34)44-39-21-11-9-19-37(39)42(30-15-5-2-6-16-30)38-20-10-12-22-40(38)44/h1-28H/i9D,10D,11D,12D,19D,20D,21D,22D
InChIKeyCEGPYUOPRXXXSR-RTOUBOGYSA-N
MW564.76 g/mol
LogP12.45
Rot. Bonds3

About 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene

8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene (PubChem CID 162703157) has the molecular formula C44H28 and a molecular weight of 564.76 g/mol. Its IUPAC name is 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene.

Molecular Properties

Compound Name8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
PubChem CID162703157
Molecular FormulaC44H28
Molecular Weight564.76 g/mol
Exact Mass564.27
IUPAC Name8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5cc(-c6ccccc6)ccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28/c1-3-13-29(14-4-1)31-25-26-34-32(27-31)23-24-33-28-41(35-17-7-8-18-36(35)43(33)34)44-39-21-11-9-19-37(39)42(30-15-5-2-6-16-30)38-20-10-12-22-40(38)44/h1-28H/i9D,10D,11D,12D,19D,20D,21D,22D
InChIKeyCEGPYUOPRXXXSR-RTOUBOGYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 512.45
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
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene
CID 176646895
1,2,3,4,5,6,7,8-octadeuterio-9-phenyl-10-(3-phenylnaphthalen-1-yl)anthracene
CID 153474320
21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)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
CID 162703175
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
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663096
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-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
5-[10-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]anthracen-9-yl]benzo[c]phenanthrene
CID 123600813
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene?
The IUPAC name of 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene (CID 162703157) is 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene.
What is the SMILES notation for 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene?
The canonical SMILES for 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5cc(-c6ccccc6)ccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene?
The InChIKey is CEGPYUOPRXXXSR-RTOUBOGYSA-N. The full InChI is InChI=1S/C44H28/c1-3-13-29(14-4-1)31-25-26-34-32(27-31)23-24-33-28-41(35-17-7-8-18-36(35)43(33)34)44-39-21-11-9-19-37(39)42(30-15-5-2-6-16-30)38-20-10-12-22-40(38)44/h1-28H/i9D,10D,11D,12D,19D,20D,21D,22D.
What are the key properties of 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene?
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene has a molecular weight of 564.76 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene is sourced from PubChem (CID 162703157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).