5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene

C28H33N — CID 118232112

IUPAC5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene
SMILESCC12CCC(C)(CC1)c1cc(-c3cc4c(cn3)C3CC5CC(C3)CC4C5)ccc12
InChIInChI=1S/C28H33N/c1-27-5-7-28(2,8-6-27)25-14-19(3-4-24(25)27)26-15-22-20-10-17-9-18(11-20)13-21(12-17)23(22)16-29-26/h3-4,14-18,20-21H,5-13H2,1-2H3
InChIKeyDBJXATMBSMYTKO-UHFFFAOYSA-N
MW383.58 g/mol
LogP7.24
Rot. Bonds1

About 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene

5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene (PubChem CID 118232112) has the molecular formula C28H33N and a molecular weight of 383.58 g/mol. Its IUPAC name is 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene
PubChem CID118232112
Molecular FormulaC28H33N
Molecular Weight383.58 g/mol
Exact Mass383.26
IUPAC Name5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene
SMILESCC12CCC(C)(CC1)c1cc(-c3cc4c(cn3)C3CC5CC(C3)CC4C5)ccc12
InChIInChI=1S/C28H33N/c1-27-5-7-28(2,8-6-27)25-14-19(3-4-24(25)27)26-15-22-20-10-17-9-18(11-20)13-21(12-17)23(22)16-29-26/h3-4,14-18,20-21H,5-13H2,1-2H3
InChIKeyDBJXATMBSMYTKO-UHFFFAOYSA-N
XLogP7.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene?
The IUPAC name of 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene (CID 118232112) is 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene is CC12CCC(C)(CC1)c1cc(-c3cc4c(cn3)C3CC5CC(C3)CC4C5)ccc12.
What is the InChIKey of 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene?
The InChIKey is DBJXATMBSMYTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N/c1-27-5-7-28(2,8-6-27)25-14-19(3-4-24(25)27)26-15-22-20-10-17-9-18(11-20)13-21(12-17)23(22)16-29-26/h3-4,14-18,20-21H,5-13H2,1-2H3.
What are the key properties of 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene?
5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene has a molecular weight of 383.58 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 118232112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).