5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne

C36H39N — CID 167628220

IUPAC5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
SMILESC.C1#Cc2ccccc2CCc2ccccc21.C1#Cc2ncccc2CCc2ccccc21.CC.CC
InChIInChI=1S/C16H12.C15H11N.2C2H6.CH4/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-2-5-13-9-10-15-14(6-3-11-16-15)8-7-12(13)4-1;2*1-2;/h1-8H,9-10H2;1-6,11H,7-8H2;2*1-2H3;1H4
InChIKeyNKLQECYWLVOVQY-UHFFFAOYSA-N
MW485.72 g/mol
LogP8.45
Rot. Bonds

About 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne

5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne (PubChem CID 167628220) has the molecular formula C36H39N and a molecular weight of 485.72 g/mol. Its IUPAC name is 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne.

Molecular Properties

Compound Name5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
PubChem CID167628220
Molecular FormulaC36H39N
Molecular Weight485.72 g/mol
Exact Mass485.31
IUPAC Name5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
SMILESC.C1#Cc2ccccc2CCc2ccccc21.C1#Cc2ncccc2CCc2ccccc21.CC.CC
InChIInChI=1S/C16H12.C15H11N.2C2H6.CH4/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-2-5-13-9-10-15-14(6-3-11-16-15)8-7-12(13)4-1;2*1-2;/h1-8H,9-10H2;1-6,11H,7-8H2;2*1-2H3;1H4
InChIKeyNKLQECYWLVOVQY-UHFFFAOYSA-N
XLogP8.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne with MolForge

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Related Compounds

14-bromo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
CID 164806550
14-iodo-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2-yne
CID 164806532
8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
CID 140802813
16-chloro-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene;methanamine
CID 165410301
9,10-dihydrophenanthrene;ethane
CID 143759681
12-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene
CID 175984451
ethane;1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 143469071
5,6-dihydroquinoline;ethane
CID 142006347
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 145135614
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine;N-methylmethanamine
CID 165410480
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 139373276
1-oxido-3,4-dihydro-1H-1,8-naphthyridin-1-ium-2-one
CID 171934027

Frequently Asked Questions

What is the IUPAC name of 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?
The IUPAC name of 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne (CID 167628220) is 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne.
What is the SMILES notation for 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?
The canonical SMILES for 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne is C.C1#Cc2ccccc2CCc2ccccc21.C1#Cc2ncccc2CCc2ccccc21.CC.CC.
What is the InChIKey of 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?
The InChIKey is NKLQECYWLVOVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12.C15H11N.2C2H6.CH4/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-2-5-13-9-10-15-14(6-3-11-16-15)8-7-12(13)4-1;2*1-2;/h1-8H,9-10H2;1-6,11H,7-8H2;2*1-2H3;1H4.
What are the key properties of 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?
5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne has a molecular weight of 485.72 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne is sourced from PubChem (CID 167628220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).