13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline

C49H40N8O2 — CID 160876946

IUPAC13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline
SMILESCc1cc2c(cn1)-c1cccc3cccc-2c13.Cc1ccc2ccc3cccnc3c2n1.Cc1ncc2ccc3ccccc3c2n1.Cc1ncco1.Cc1nnco1
InChIInChI=1S/C16H11N.2C13H10N2.C4H5NO.C3H4N2O/c1-10-8-14-12-6-2-4-11-5-3-7-13(16(11)12)15(14)9-17-10;1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9;1-9-14-8-11-7-6-10-4-2-3-5-12(10)13(11)15-9;1-4-5-2-3-6-4;1-3-5-4-2-6-3/h2-9H,1H3;2*2-8H,1H3;2-3H,1H3;2H,1H3
InChIKeySMNCLVPITMKOAB-UHFFFAOYSA-N
MW772.91 g/mol
LogP11.73
Rot. Bonds

About 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline

13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline (PubChem CID 160876946) has the molecular formula C49H40N8O2 and a molecular weight of 772.91 g/mol. Its IUPAC name is 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline.

Molecular Properties

Compound Name13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline
PubChem CID160876946
Molecular FormulaC49H40N8O2
Molecular Weight772.91 g/mol
Exact Mass772.33
IUPAC Name13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline
SMILESCc1cc2c(cn1)-c1cccc3cccc-2c13.Cc1ccc2ccc3cccnc3c2n1.Cc1ncc2ccc3ccccc3c2n1.Cc1ncco1.Cc1nnco1
InChIInChI=1S/C16H11N.2C13H10N2.C4H5NO.C3H4N2O/c1-10-8-14-12-6-2-4-11-5-3-7-13(16(11)12)15(14)9-17-10;1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9;1-9-14-8-11-7-6-10-4-2-3-5-12(10)13(11)15-9;1-4-5-2-3-6-4;1-3-5-4-2-6-3/h2-9H,1H3;2*2-8H,1H3;2-3H,1H3;2H,1H3
InChIKeySMNCLVPITMKOAB-UHFFFAOYSA-N
XLogP11.73
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline?
The IUPAC name of 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline (CID 160876946) is 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline.
What is the SMILES notation for 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline?
The canonical SMILES for 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline is Cc1cc2c(cn1)-c1cccc3cccc-2c13.Cc1ccc2ccc3cccnc3c2n1.Cc1ncc2ccc3ccccc3c2n1.Cc1ncco1.Cc1nnco1.
What is the InChIKey of 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline?
The InChIKey is SMNCLVPITMKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N.2C13H10N2.C4H5NO.C3H4N2O/c1-10-8-14-12-6-2-4-11-5-3-7-13(16(11)12)15(14)9-17-10;1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9;1-9-14-8-11-7-6-10-4-2-3-5-12(10)13(11)15-9;1-4-5-2-3-6-4;1-3-5-4-2-6-3/h2-9H,1H3;2*2-8H,1H3;2-3H,1H3;2H,1H3.
What are the key properties of 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline?
13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline has a molecular weight of 772.91 g/mol, XLogP of 11.73, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene;2-methylbenzo[h]quinazoline;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-methyl-1,10-phenanthroline is sourced from PubChem (CID 160876946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).