1-diazo-2H-chrysene

C18H12N2 — CID 154175464

IUPAC1-diazo-2H-chrysene
SMILES[N-]=[N+]=C1CC=Cc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H12N2/c19-20-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-6,8-11H,7H2
InChIKeySPSGOACNWVYGSI-UHFFFAOYSA-N
MW256.31 g/mol
LogP4.43
Rot. Bonds

About 1-diazo-2H-chrysene

1-diazo-2H-chrysene (PubChem CID 154175464) has the molecular formula C18H12N2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-diazo-2H-chrysene.

Molecular Properties

Compound Name1-diazo-2H-chrysene
PubChem CID154175464
Molecular FormulaC18H12N2
Molecular Weight256.31 g/mol
Exact Mass256.10
IUPAC Name1-diazo-2H-chrysene
SMILES[N-]=[N+]=C1CC=Cc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H12N2/c19-20-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-6,8-11H,7H2
InChIKeySPSGOACNWVYGSI-UHFFFAOYSA-N
XLogP4.43
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-diazo-2H-chrysene 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-(1H-inden-4-yl)phenanthrene
CID 174767393
N-(2H-phenanthren-1-ylidene)hydroxylamine
CID 140978322
1-diazo-2H-acridine
CID 53442907
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
CID 12054520
chrysene;iron
CID 157379031
15H-cyclopenta[a]phenanthrene;methane
CID 158927443
ethene;picene
CID 175286520
2H-benzo[c]phenanthridin-1-one
CID 69328361
phenanthrene-1,2-dione;hydrate
CID 175517236
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2H-picene-4a-carboxylic acid
CID 91318998
undecacyclo[30.16.0.02,7.08,25.09,22.012,21.013,18.026,31.033,46.036,45.037,42]octatetraconta-1(32),2,4,6,8(25),9(22),10,12(21),13,15,17,19,23,26,28,30,33(46),34,36(45),37,39,41,43,47-tetracosaene
CID 140861554

Frequently Asked Questions

What is the IUPAC name of 1-diazo-2H-chrysene?
The IUPAC name of 1-diazo-2H-chrysene (CID 154175464) is 1-diazo-2H-chrysene.
What is the SMILES notation for 1-diazo-2H-chrysene?
The canonical SMILES for 1-diazo-2H-chrysene is [N-]=[N+]=C1CC=Cc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-diazo-2H-chrysene?
The InChIKey is SPSGOACNWVYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2/c19-20-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-6,8-11H,7H2.
What are the key properties of 1-diazo-2H-chrysene?
1-diazo-2H-chrysene has a molecular weight of 256.31 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-2H-chrysene is sourced from PubChem (CID 154175464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).