5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione

C25H13N9O2+2 — CID 76793682

IUPAC5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione
SMILES[C-]#[N+]c1nc2c(nc1[N+]#[C-])[n+](-c1ccccc1)c1nc3c(nc1[n+]2-c1ccccc1)C(=O)N(C)C3=O
InChIInChI=1S/C25H13N9O2/c1-26-18-19(27-2)31-23-22(30-18)33(14-10-6-4-7-11-14)20-21(34(23)15-12-8-5-9-13-15)29-17-16(28-20)24(35)32(3)25(17)36/h4-13H,3H3/q+2
InChIKeyTZVLBDSORPZQDU-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.45
Rot. Bonds2

About 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione

5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione (PubChem CID 76793682) has the molecular formula C25H13N9O2+2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione.

Molecular Properties

Compound Name5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione
PubChem CID76793682
Molecular FormulaC25H13N9O2+2
Molecular Weight471.44 g/mol
Exact Mass471.12
IUPAC Name5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione
SMILES[C-]#[N+]c1nc2c(nc1[N+]#[C-])[n+](-c1ccccc1)c1nc3c(nc1[n+]2-c1ccccc1)C(=O)N(C)C3=O
InChIInChI=1S/C25H13N9O2/c1-26-18-19(27-2)31-23-22(30-18)33(14-10-6-4-7-11-14)20-21(34(23)15-12-8-5-9-13-15)29-17-16(28-20)24(35)32(3)25(17)36/h4-13H,3H3/q+2
InChIKeyTZVLBDSORPZQDU-UHFFFAOYSA-N
XLogP2.45
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione?
The IUPAC name of 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione (CID 76793682) is 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione.
What is the SMILES notation for 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione?
The canonical SMILES for 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione is [C-]#[N+]c1nc2c(nc1[N+]#[C-])[n+](-c1ccccc1)c1nc3c(nc1[n+]2-c1ccccc1)C(=O)N(C)C3=O.
What is the InChIKey of 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione?
The InChIKey is TZVLBDSORPZQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N9O2/c1-26-18-19(27-2)31-23-22(30-18)33(14-10-6-4-7-11-14)20-21(34(23)15-12-8-5-9-13-15)29-17-16(28-20)24(35)32(3)25(17)36/h4-13H,3H3/q+2.
What are the key properties of 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione?
5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione has a molecular weight of 471.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diisocyano-14-methyl-2,9-diphenyl-4,7,11,14,17-pentaza-2,9-diazoniatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaene-13,15-dione is sourced from PubChem (CID 76793682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).