1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene

C40H26 — CID 170654170

IUPAC1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
SMILES[2H]c1ccc([2H])c2c(-c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3c([2H])ccc([2H])c3c(-c3ccccc3)c12
InChIInChI=1S/C40H26/c1-2-12-29(13-3-1)39-35-15-6-8-17-37(35)40(38-18-9-7-16-36(38)39)30-23-21-28(22-24-30)32-19-10-20-33-31-14-5-4-11-27(31)25-26-34(32)33/h1-26H/i15D,16D,17D,18D
InChIKeyUCSCMXDIYAUREN-OCOLLXALSA-N
MW510.67 g/mol
LogP11.30
Rot. Bonds3

About 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene

1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene (PubChem CID 170654170) has the molecular formula C40H26 and a molecular weight of 510.67 g/mol. Its IUPAC name is 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene.

Molecular Properties

Compound Name1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
PubChem CID170654170
Molecular FormulaC40H26
Molecular Weight510.67 g/mol
Exact Mass510.23
IUPAC Name1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
SMILES[2H]c1ccc([2H])c2c(-c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3c([2H])ccc([2H])c3c(-c3ccccc3)c12
InChIInChI=1S/C40H26/c1-2-12-29(13-3-1)39-35-15-6-8-17-37(35)40(38-18-9-7-16-36(38)39)30-23-21-28(22-24-30)32-19-10-20-33-31-14-5-4-11-27(31)25-26-34(32)33/h1-26H/i15D,16D,17D,18D
InChIKeyUCSCMXDIYAUREN-OCOLLXALSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 511.30
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

1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene
CID 177108233
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
9-[8-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837308
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
1-phenylphenanthrene;pyrazine
CID 175377735
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-2-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-9-phenanthren-2-yl-7,10-diphenylanthracene;1,2,3,4,5,6,8-heptadeuterio-10-phenanthren-2-yl-7,9-diphenylanthracene
CID 157123768
9-[8-(3-phenanthren-9-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837293
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene?
The IUPAC name of 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene (CID 170654170) is 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene.
What is the SMILES notation for 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene?
The canonical SMILES for 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene is [2H]c1ccc([2H])c2c(-c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3c([2H])ccc([2H])c3c(-c3ccccc3)c12.
What is the InChIKey of 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene?
The InChIKey is UCSCMXDIYAUREN-OCOLLXALSA-N. The full InChI is InChI=1S/C40H26/c1-2-12-29(13-3-1)39-35-15-6-8-17-37(35)40(38-18-9-7-16-36(38)39)30-23-21-28(22-24-30)32-19-10-20-33-31-14-5-4-11-27(31)25-26-34(32)33/h1-26H/i15D,16D,17D,18D.
What are the key properties of 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene?
1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene has a molecular weight of 510.67 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene is sourced from PubChem (CID 170654170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).