12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene

C34H20 — CID 177071935

IUPAC12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c([2H])c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C34H20/c1-3-10-29-21(6-1)12-15-27-18-24-7-2-4-11-30(24)34(33(27)29)28-19-25-16-13-22-8-5-9-23-14-17-26(20-28)32(25)31(22)23/h1-20H/i5D,8D,9D,13D,14D,16D,17D,19D,20D
InChIKeyHHZYQUMPFDSNMD-MJABLGDESA-N
MW437.59 g/mol
LogP9.71
Rot. Bonds1

About 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene

12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene (PubChem CID 177071935) has the molecular formula C34H20 and a molecular weight of 437.59 g/mol. Its IUPAC name is 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene.

Molecular Properties

Compound Name12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene
PubChem CID177071935
Molecular FormulaC34H20
Molecular Weight437.59 g/mol
Exact Mass437.21
IUPAC Name12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c([2H])c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C34H20/c1-3-10-29-21(6-1)12-15-27-18-24-7-2-4-11-30(24)34(33(27)29)28-19-25-16-13-22-8-5-9-23-14-17-26(20-28)32(25)31(22)23/h1-20H/i5D,8D,9D,13D,14D,16D,17D,19D,20D
InChIKeyHHZYQUMPFDSNMD-MJABLGDESA-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 ≤ 500437.59
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'}

Analyze 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
CID 177078621
7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
CID 170668026
4-(3-benzo[a]anthracen-12-yl-2,4,6-trideuterio-5-phenylphenyl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045104
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473697
9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-naphthalen-2-ylanthracene
CID 167405821
2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
CID 177071696
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene
CID 166019627
12-benzo[a]anthracen-12-yl-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045901
6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171044943
12-(4-benzo[a]anthracen-12-yl-2,3,5,6-tetradeuteriophenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171046149
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703183
5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene
CID 177071891

Frequently Asked Questions

What is the IUPAC name of 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene?
The IUPAC name of 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene (CID 177071935) is 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene.
What is the SMILES notation for 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene?
The canonical SMILES for 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c([2H])c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene?
The InChIKey is HHZYQUMPFDSNMD-MJABLGDESA-N. The full InChI is InChI=1S/C34H20/c1-3-10-29-21(6-1)12-15-27-18-24-7-2-4-11-30(24)34(33(27)29)28-19-25-16-13-22-8-5-9-23-14-17-26(20-28)32(25)31(22)23/h1-20H/i5D,8D,9D,13D,14D,16D,17D,19D,20D.
What are the key properties of 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene?
12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene has a molecular weight of 437.59 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 12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene is sourced from PubChem (CID 177071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).