2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium

C18H13N4+ — CID 159818691

IUPAC2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1cc([N+]#[C-])c2c(c1)c[n+]1n2-c2cc(C)c(C)cc2C1
InChIInChI=1S/C18H13N4/c1-11-5-13-9-21-10-14-7-15(19-3)8-16(20-4)18(14)22(21)17(13)6-12(11)2/h5-8,10H,9H2,1-2H3/q+1
InChIKeyUKKIKXWTTFPELV-UHFFFAOYSA-N
MW285.33 g/mol
LogP4.00
Rot. Bonds

About 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium

2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium (PubChem CID 159818691) has the molecular formula C18H13N4+ and a molecular weight of 285.33 g/mol. Its IUPAC name is 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium.

Molecular Properties

Compound Name2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium
PubChem CID159818691
Molecular FormulaC18H13N4+
Molecular Weight285.33 g/mol
Exact Mass285.11
IUPAC Name2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1cc([N+]#[C-])c2c(c1)c[n+]1n2-c2cc(C)c(C)cc2C1
InChIInChI=1S/C18H13N4/c1-11-5-13-9-21-10-14-7-15(19-3)8-16(20-4)18(14)22(21)17(13)6-12(11)2/h5-8,10H,9H2,1-2H3/q+1
InChIKeyUKKIKXWTTFPELV-UHFFFAOYSA-N
XLogP4.00
TPSA17.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The IUPAC name of 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium (CID 159818691) is 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium.
What is the SMILES notation for 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The canonical SMILES for 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium is [C-]#[N+]c1cc([N+]#[C-])c2c(c1)c[n+]1n2-c2cc(C)c(C)cc2C1.
What is the InChIKey of 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The InChIKey is UKKIKXWTTFPELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N4/c1-11-5-13-9-21-10-14-7-15(19-3)8-16(20-4)18(14)22(21)17(13)6-12(11)2/h5-8,10H,9H2,1-2H3/q+1.
What are the key properties of 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium?
2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium has a molecular weight of 285.33 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium is sourced from PubChem (CID 159818691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).