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

C36H22 — CID 177071805

IUPAC1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-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(-c3ccc4c5ccccc5c5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C36H22/c1-3-11-26-23(9-1)17-20-33-34(26)21-24-10-2-4-12-27(24)36(33)25-18-19-32-30-15-6-5-13-28(30)29-14-7-8-16-31(29)35(32)22-25/h1-22H/i1D,2D,3D,4D,9D,10D,11D,12D,17D,20D,21D
InChIKeyVHNOMQKGQBZDMM-PBLACFPISA-N
MW465.64 g/mol
LogP10.27
Rot. Bonds1

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

1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene (PubChem CID 177071805) has the molecular formula C36H22 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene
PubChem CID177071805
Molecular FormulaC36H22
Molecular Weight465.64 g/mol
Exact Mass465.24
IUPAC Name1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-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(-c3ccc4c5ccccc5c5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C36H22/c1-3-11-26-23(9-1)17-20-33-34(26)21-24-10-2-4-12-27(24)36(33)25-18-19-32-30-15-6-5-13-28(30)29-14-7-8-16-31(29)35(32)22-25/h1-22H/i1D,2D,3D,4D,9D,10D,11D,12D,17D,20D,21D
InChIKeyVHNOMQKGQBZDMM-PBLACFPISA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 510.27
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

1,2,3,4,5,6,8,9,10,11,12-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
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512
4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177072021
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
CID 153474890
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
CID 177071660
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 164779731
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
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 167406995

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene?
The IUPAC name of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene (CID 177071805) is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene.
What is the SMILES notation for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene?
The canonical SMILES for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-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(-c3ccc4c5ccccc5c5ccccc5c4c3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene?
The InChIKey is VHNOMQKGQBZDMM-PBLACFPISA-N. The full InChI is InChI=1S/C36H22/c1-3-11-26-23(9-1)17-20-33-34(26)21-24-10-2-4-12-27(24)36(33)25-18-19-32-30-15-6-5-13-28(30)29-14-7-8-16-31(29)35(32)22-25/h1-22H/i1D,2D,3D,4D,9D,10D,11D,12D,17D,20D,21D.
What are the key properties of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene?
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene has a molecular weight of 465.64 g/mol, XLogP of 10.27, 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-triphenylen-2-ylbenzo[a]anthracene is sourced from PubChem (CID 177071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).