1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene

C24H12 — CID 91749410

IUPAC1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c1c1c2c3c4c5c61
InChIInChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyVPUGDVKSAQVFFS-AQZSQYOVSA-N
MW312.43 g/mol
LogP6.92
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene

1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene (PubChem CID 91749410) has the molecular formula C24H12 and a molecular weight of 312.43 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene
PubChem CID91749410
Molecular FormulaC24H12
Molecular Weight312.43 g/mol
Exact Mass312.17
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c1c1c2c3c4c5c61
InChIInChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyVPUGDVKSAQVFFS-AQZSQYOVSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 56.92
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 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene 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

1,2,4,5,7,8,10,11,13,14,15,22-dodecadeuteriohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 12073192
2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol
CID 12986428
1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine
CID 160800282
coronene
CID 9115
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170668010
trimethyl-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)oxysilane
CID 141327180
1,3-dideuterionaphthalene
CID 140705849
6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
CID 10774367
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
CID 170778694
2-bromo-1,3,4,5,6,7,8-heptadeuterionaphthalene
CID 89310078
3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline
CID 102271519
2-deuterionaphthalene
CID 6912029

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene (CID 91749410) is 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c1c1c2c3c4c5c61.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene?
The InChIKey is VPUGDVKSAQVFFS-AQZSQYOVSA-N. The full InChI is InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene?
1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene has a molecular weight of 312.43 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene is sourced from PubChem (CID 91749410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).