10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile

C17H13N7 — CID 73349269

IUPAC10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)nc2c3c(C)nn(-c4ccccc4)c3ncn12
InChIInChI=1S/C17H13N7/c1-10-13(8-18)15(19)23-9-20-16-14(17(23)21-10)11(2)22-24(16)12-6-4-3-5-7-12/h3-7,9,19H,1-2H3/b19-15+
InChIKeyMOVTVNRQLYMHJU-XDJHFCHBSA-N
MW315.34 g/mol
LogP2.04
Rot. Bonds1

About 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile

10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile (PubChem CID 73349269) has the molecular formula C17H13N7 and a molecular weight of 315.34 g/mol. Its IUPAC name is 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile.

Molecular Properties

Compound Name10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile
PubChem CID73349269
Molecular FormulaC17H13N7
Molecular Weight315.34 g/mol
Exact Mass315.12
IUPAC Name10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)nc2c3c(C)nn(-c4ccccc4)c3ncn12
InChIInChI=1S/C17H13N7/c1-10-13(8-18)15(19)23-9-20-16-14(17(23)21-10)11(2)22-24(16)12-6-4-3-5-7-12/h3-7,9,19H,1-2H3/b19-15+
InChIKeyMOVTVNRQLYMHJU-XDJHFCHBSA-N
XLogP2.04
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile?
The IUPAC name of 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile (CID 73349269) is 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile.
What is the SMILES notation for 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile?
The canonical SMILES for 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile is [H]/N=c1\c(C#N)c(C)nc2c3c(C)nn(-c4ccccc4)c3ncn12.
What is the InChIKey of 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile?
The InChIKey is MOVTVNRQLYMHJU-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H13N7/c1-10-13(8-18)15(19)23-9-20-16-14(17(23)21-10)11(2)22-24(16)12-6-4-3-5-7-12/h3-7,9,19H,1-2H3/b19-15+.
What are the key properties of 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile?
10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile has a molecular weight of 315.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-imino-3,12-dimethyl-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carbonitrile is sourced from PubChem (CID 73349269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).