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

C34H20 — CID 177071696

IUPAC2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
SMILES[2H]c1cc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C34H20/c1-3-10-27-21(6-1)12-15-26-20-25-7-2-4-11-28(25)34(33(26)27)30-19-17-24-14-13-22-8-5-9-23-16-18-29(30)32(24)31(22)23/h1-20H/i1D,2D,3D,4D,6D,7D,11D,12D,15D,20D
InChIKeySCLLVBFNDNRSBP-ADBPELBSSA-N
MW438.60 g/mol
LogP9.71
Rot. Bonds1

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

2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene (PubChem CID 177071696) has the molecular formula C34H20 and a molecular weight of 438.60 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
PubChem CID177071696
Molecular FormulaC34H20
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
SMILES[2H]c1cc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C34H20/c1-3-10-27-21(6-1)12-15-26-20-25-7-2-4-11-28(25)34(33(26)27)30-19-17-24-14-13-22-8-5-9-23-16-18-29(30)32(24)31(22)23/h1-20H/i1D,2D,3D,4D,6D,7D,11D,12D,15D,20D
InChIKeySCLLVBFNDNRSBP-ADBPELBSSA-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 ≤ 500438.60
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
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
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512
1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
CID 177072074
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 166544891
1,8-di(pyren-1-yl)pyrene
CID 58915622
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
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene?
The IUPAC name of 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene (CID 177071696) is 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene?
The canonical SMILES for 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene is [2H]c1cc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc5cccc6ccc3c4c56)c12.
What is the InChIKey of 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene?
The InChIKey is SCLLVBFNDNRSBP-ADBPELBSSA-N. The full InChI is InChI=1S/C34H20/c1-3-10-27-21(6-1)12-15-26-20-25-7-2-4-11-28(25)34(33(26)27)30-19-17-24-14-13-22-8-5-9-23-16-18-29(30)32(24)31(22)23/h1-20H/i1D,2D,3D,4D,6D,7D,11D,12D,15D,20D.
What are the key properties of 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene?
2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene has a molecular weight of 438.60 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 2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene is sourced from PubChem (CID 177071696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).