molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

C19H23I2N — CID 161224076

IUPACmolecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)CCc1c(C)c(C)c(C)c(C)c1C2.II
InChIInChI=1S/C19H23N.I2/c1-11-8-16-6-7-17-14(4)12(2)13(3)15(5)18(17)9-19(16)20-10-11;1-2/h8,10H,6-7,9H2,1-5H3;
InChIKeyUXWVQWGZDPUFQR-UHFFFAOYSA-N
MW519.21 g/mol
LogP6.08
Rot. Bonds

About molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (PubChem CID 161224076) has the molecular formula C19H23I2N and a molecular weight of 519.21 g/mol. Its IUPAC name is molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Namemolecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
PubChem CID161224076
Molecular FormulaC19H23I2N
Molecular Weight519.21 g/mol
Exact Mass518.99
IUPAC Namemolecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)CCc1c(C)c(C)c(C)c(C)c1C2.II
InChIInChI=1S/C19H23N.I2/c1-11-8-16-6-7-17-14(4)12(2)13(3)15(5)18(17)9-19(16)20-10-11;1-2/h8,10H,6-7,9H2,1-5H3;
InChIKeyUXWVQWGZDPUFQR-UHFFFAOYSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The IUPAC name of molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (CID 161224076) is molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.
What is the SMILES notation for molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The canonical SMILES for molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is Cc1cnc2c(c1)CCc1c(C)c(C)c(C)c(C)c1C2.II.
What is the InChIKey of molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The InChIKey is UXWVQWGZDPUFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N.I2/c1-11-8-16-6-7-17-14(4)12(2)13(3)15(5)18(17)9-19(16)20-10-11;1-2/h8,10H,6-7,9H2,1-5H3;.
What are the key properties of molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene has a molecular weight of 519.21 g/mol, XLogP of 6.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 161224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).