1,2-diisocyanatochrysene

C20H10N2O2 — CID 87779378

IUPAC1,2-diisocyanatochrysene
SMILESO=C=Nc1ccc2c(ccc3c4ccccc4ccc23)c1N=C=O
InChIInChI=1S/C20H10N2O2/c23-11-21-19-10-9-17-16-6-5-13-3-1-2-4-14(13)15(16)7-8-18(17)20(19)22-12-24/h1-10H
InChIKeyRONMXHYRWZKDKO-UHFFFAOYSA-N
MW310.31 g/mol
LogP5.08
Rot. Bonds2

About 1,2-diisocyanatochrysene

1,2-diisocyanatochrysene (PubChem CID 87779378) has the molecular formula C20H10N2O2 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1,2-diisocyanatochrysene.

Molecular Properties

Compound Name1,2-diisocyanatochrysene
PubChem CID87779378
Molecular FormulaC20H10N2O2
Molecular Weight310.31 g/mol
Exact Mass310.07
IUPAC Name1,2-diisocyanatochrysene
SMILESO=C=Nc1ccc2c(ccc3c4ccccc4ccc23)c1N=C=O
InChIInChI=1S/C20H10N2O2/c23-11-21-19-10-9-17-16-6-5-13-3-1-2-4-14(13)15(16)7-8-18(17)20(19)22-12-24/h1-10H
InChIKeyRONMXHYRWZKDKO-UHFFFAOYSA-N
XLogP5.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,4-diisocyanatonaphthalene
CID 11948529
1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene
CID 159458724
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
chrysene;iron
CID 157379031
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
isocyanic acid;phenanthrene
CID 172832976
benzo[c]phenanthrene;chrysene
CID 161372898
ethene;picene
CID 175286520
tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,10,12,14-heptaene-8,9-dione
CID 22066356
methyl 1-isocyanatonaphthalene-2-carboxylate
CID 169355286
3-(1-isocyanatonaphthalen-2-yl)propanethial
CID 88868101
phenanthrene;pyrene;triphenylene
CID 162115949

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatochrysene?
The IUPAC name of 1,2-diisocyanatochrysene (CID 87779378) is 1,2-diisocyanatochrysene.
What is the SMILES notation for 1,2-diisocyanatochrysene?
The canonical SMILES for 1,2-diisocyanatochrysene is O=C=Nc1ccc2c(ccc3c4ccccc4ccc23)c1N=C=O.
What is the InChIKey of 1,2-diisocyanatochrysene?
The InChIKey is RONMXHYRWZKDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O2/c23-11-21-19-10-9-17-16-6-5-13-3-1-2-4-14(13)15(16)7-8-18(17)20(19)22-12-24/h1-10H.
What are the key properties of 1,2-diisocyanatochrysene?
1,2-diisocyanatochrysene has a molecular weight of 310.31 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatochrysene is sourced from PubChem (CID 87779378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).