5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

C20H16N6O2 — CID 16736637

IUPAC5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESCOc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(OC)cc4)n23)cc1
InChIInChI=1S/C20H16N6O2/c1-27-15-7-3-13(4-8-15)18-22-24-20-25(18)12-11-17-21-23-19(26(17)20)14-5-9-16(28-2)10-6-14/h3-12H,1-2H3
InChIKeyKNCJAQVTAJAOBN-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.12
Rot. Bonds4

About 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (PubChem CID 16736637) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
PubChem CID16736637
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESCOc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(OC)cc4)n23)cc1
InChIInChI=1S/C20H16N6O2/c1-27-15-7-3-13(4-8-15)18-22-24-20-25(18)12-11-17-21-23-19(26(17)20)14-5-9-16(28-2)10-6-14/h3-12H,1-2H3
InChIKeyKNCJAQVTAJAOBN-UHFFFAOYSA-N
XLogP3.12
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene with MolForge

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Related Compounds

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4-{[5-(4-methoxyphenyl)-2H-tetrazol-2-yl]methyl}-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 1272711
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
5-(4-methoxyphenyl)-1-(2-phenylethyl)-1H-tetrazole
CID 892565
5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 10435850
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 44388393
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine
CID 44388403
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70682930
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70684987
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70687177
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70693412
1-Benzyl-3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 155528665

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The IUPAC name of 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (CID 16736637) is 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The canonical SMILES for 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is COc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(OC)cc4)n23)cc1.
What is the InChIKey of 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The InChIKey is KNCJAQVTAJAOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-27-15-7-3-13(4-8-15)18-22-24-20-25(18)12-11-17-21-23-19(26(17)20)14-5-9-16(28-2)10-6-14/h3-12H,1-2H3.
What are the key properties of 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene has a molecular weight of 372.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 16736637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).