1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene

C34H20 — CID 177071512

IUPAC1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc4cccc5ccc6cccc3c6c54)c2c1[2H]
InChIInChI=1S/C34H20/c1-3-12-26-21(7-1)17-18-29-30(26)19-24-8-2-4-13-27(24)34(29)31-20-25-11-5-9-22-15-16-23-10-6-14-28(31)33(23)32(22)25/h1-20H/i1D,2D,3D,4D,7D,8D,12D,13D,17D,18D,19D
InChIKeyZFMARLDZPOCXHG-XOZVBMIVSA-N
MW439.60 g/mol
LogP9.71
Rot. Bonds1

About 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene

1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene (PubChem CID 177071512) has the molecular formula C34H20 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
PubChem CID177071512
Molecular FormulaC34H20
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC Name1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc4cccc5ccc6cccc3c6c54)c2c1[2H]
InChIInChI=1S/C34H20/c1-3-12-26-21(7-1)17-18-29-30(26)19-24-8-2-4-13-27(24)34(29)31-20-25-11-5-9-22-15-16-23-10-6-14-28(31)33(23)32(22)25/h1-20H/i1D,2D,3D,4D,7D,8D,12D,13D,17D,18D,19D
InChIKeyZFMARLDZPOCXHG-XOZVBMIVSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 59.71
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

1,2,3,4,5,6,7,8,9,10,11-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-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene
CID 177072005
1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
CID 177071660
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene
CID 177071805
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
11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran
CID 177071499
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071893
3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072046
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
8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071619
4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071668

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene?
The IUPAC name of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene (CID 177071512) is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene.
What is the SMILES notation for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene?
The canonical SMILES for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc4cccc5ccc6cccc3c6c54)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene?
The InChIKey is ZFMARLDZPOCXHG-XOZVBMIVSA-N. The full InChI is InChI=1S/C34H20/c1-3-12-26-21(7-1)17-18-29-30(26)19-24-8-2-4-13-27(24)34(29)31-20-25-11-5-9-22-15-16-23-10-6-14-28(31)33(23)32(22)25/h1-20H/i1D,2D,3D,4D,7D,8D,12D,13D,17D,18D,19D.
What are the key properties of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene?
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene has a molecular weight of 439.60 g/mol, XLogP of 9.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene is sourced from PubChem (CID 177071512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).