(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane

C23H33N3 — CID 170771398

IUPAC(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane
SMILESC=C/C1=C(\C=C)C(C)Cc2ccccc2-c2c1nnn2C.CC.CCC
InChIInChI=1S/C18H19N3.C3H8.C2H6/c1-5-14-12(3)11-13-9-7-8-10-16(13)18-17(15(14)6-2)19-20-21(18)4;1-3-2;1-2/h5-10,12H,1-2,11H2,3-4H3;3H2,1-2H3;1-2H3/b15-14-;;
InChIKeyUPAVVZIHWHXPLI-GEKVWEGFSA-N
MW351.54 g/mol
LogP6.24
Rot. Bonds2

About (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane

(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane (PubChem CID 170771398) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane.

Molecular Properties

Compound Name(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane
PubChem CID170771398
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane
SMILESC=C/C1=C(\C=C)C(C)Cc2ccccc2-c2c1nnn2C.CC.CCC
InChIInChI=1S/C18H19N3.C3H8.C2H6/c1-5-14-12(3)11-13-9-7-8-10-16(13)18-17(15(14)6-2)19-20-21(18)4;1-3-2;1-2/h5-10,12H,1-2,11H2,3-4H3;3H2,1-2H3;1-2H3/b15-14-;;
InChIKeyUPAVVZIHWHXPLI-GEKVWEGFSA-N
XLogP6.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane with MolForge

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Related Compounds

13-methyl-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 144565989
1-(3-methyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)ethanone
CID 122647222
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;propane
CID 153397893
azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
CID 162080070
13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 154625419
14-ethoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 149336565
3,13-dimethyl-3,4,5-triaza-13-boratetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene
CID 174019778
13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 178014412
13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 58435576
13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 129301875
bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene);bis(5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene);bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-14-one);bis(5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one);bis(3,14-dimethyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene);bis(5,13-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene);bis(5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene)
CID 157201739
ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
CID 142383787

Frequently Asked Questions

What is the IUPAC name of (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane?
The IUPAC name of (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane (CID 170771398) is (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane.
What is the SMILES notation for (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane?
The canonical SMILES for (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane is C=C/C1=C(\C=C)C(C)Cc2ccccc2-c2c1nnn2C.CC.CCC.
What is the InChIKey of (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane?
The InChIKey is UPAVVZIHWHXPLI-GEKVWEGFSA-N. The full InChI is InChI=1S/C18H19N3.C3H8.C2H6/c1-5-14-12(3)11-13-9-7-8-10-16(13)18-17(15(14)6-2)19-20-21(18)4;1-3-2;1-2/h5-10,12H,1-2,11H2,3-4H3;3H2,1-2H3;1-2H3/b15-14-;;.
What are the key properties of (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane?
(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane has a molecular weight of 351.54 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane is sourced from PubChem (CID 170771398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).