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

C17H16BN3 — CID 174019778

IUPAC3,13-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
SMILESCB1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C17H16BN3/c1-18-11-12-7-3-4-8-13(12)17-16(19-20-21(17)2)14-9-5-6-10-15(14)18/h3-10H,11H2,1-2H3
InChIKeyUNDOUKKMPDLXKM-UHFFFAOYSA-N
MW273.15 g/mol
LogP2.58
Rot. Bonds

About 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

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 (PubChem CID 174019778) has the molecular formula C17H16BN3 and a molecular weight of 273.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,13-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
PubChem CID174019778
Molecular FormulaC17H16BN3
Molecular Weight273.15 g/mol
Exact Mass273.14
IUPAC Name3,13-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
SMILESCB1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C17H16BN3/c1-18-11-12-7-3-4-8-13(12)17-16(19-20-21(17)2)14-9-5-6-10-15(14)18/h3-10H,11H2,1-2H3
InChIKeyUNDOUKKMPDLXKM-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(7Z)-7-ethylidene-5-methyl-3,4,5,9-tetrazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),3,8,11,13-hexaene
CID 123732458
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
(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
2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione
CID 166809640
5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene
CID 174332589
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
3-(heptan-4-ylamino)-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propan-1-one
CID 166809491
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-heptaene;ethane
CID 176713333
1-phenyl-5H-triazolo[5,1-a]isoindole
CID 101373390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB1Cc2ccccc2-c2c(nnn2C)-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is UNDOUKKMPDLXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3/c1-18-11-12-7-3-4-8-13(12)17-16(19-20-21(17)2)14-9-5-6-10-15(14)18/h3-10H,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 273.15 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174019778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).