1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene

C46H28 — CID 177072074

IUPAC1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C46H28/c1-2-11-29(12-3-1)34-16-6-7-18-36(34)44-37-19-8-9-20-38(37)46(45-35-17-5-4-13-30(35)23-28-41(44)45)40-27-25-33-22-21-31-14-10-15-32-24-26-39(40)43(33)42(31)32/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,11D,12D,13D,16D,17D,18D,19D,20D,23D,28D
InChIKeyKOTNLKKZMGBQOM-RMWABYIJSA-N
MW599.85 g/mol
LogP13.04
Rot. Bonds3

About 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene

1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene (PubChem CID 177072074) has the molecular formula C46H28 and a molecular weight of 599.85 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
PubChem CID177072074
Molecular FormulaC46H28
Molecular Weight599.85 g/mol
Exact Mass599.34
IUPAC Name1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C46H28/c1-2-11-29(12-3-1)34-16-6-7-18-36(34)44-37-19-8-9-20-38(37)46(45-35-17-5-4-13-30(35)23-28-41(44)45)40-27-25-33-22-21-31-14-10-15-32-24-26-39(40)43(33)42(31)32/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,11D,12D,13D,16D,17D,18D,19D,20D,23D,28D
InChIKeyKOTNLKKZMGBQOM-RMWABYIJSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.85
LogP ≤ 513.04
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'}

Analyze 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene with MolForge

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Related Compounds

1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-pyren-1-ylbenzo[a]anthracene
CID 177078608
2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
CID 177071696
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512
1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene
CID 177071708
1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene
CID 177071717
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene?
The IUPAC name of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene (CID 177072074) is 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene.
What is the SMILES notation for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene?
The canonical SMILES for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene?
The InChIKey is KOTNLKKZMGBQOM-RMWABYIJSA-N. The full InChI is InChI=1S/C46H28/c1-2-11-29(12-3-1)34-16-6-7-18-36(34)44-37-19-8-9-20-38(37)46(45-35-17-5-4-13-30(35)23-28-41(44)45)40-27-25-33-22-21-31-14-10-15-32-24-26-39(40)43(33)42(31)32/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,11D,12D,13D,16D,17D,18D,19D,20D,23D,28D.
What are the key properties of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene?
1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene has a molecular weight of 599.85 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene is sourced from PubChem (CID 177072074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).