tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine

C16H14N2 — CID 102170030

IUPACtricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine
SMILESNc1ccc2c(c1)CCc1cc(N)ccc1C#C2
InChIInChI=1S/C16H14N2/c17-15-7-5-11-1-2-12-6-8-16(18)10-14(12)4-3-13(11)9-15/h5-10H,3-4,17-18H2
InChIKeyOHRQXWNYOWIKAS-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.35
Rot. Bonds

About tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine

tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine (PubChem CID 102170030) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine.

Molecular Properties

Compound Nametricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine
PubChem CID102170030
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Nametricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine
SMILESNc1ccc2c(c1)CCc1cc(N)ccc1C#C2
InChIInChI=1S/C16H14N2/c17-15-7-5-11-1-2-12-6-8-16(18)10-14(12)4-3-13(11)9-15/h5-10H,3-4,17-18H2
InChIKeyOHRQXWNYOWIKAS-UHFFFAOYSA-N
XLogP2.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine?
The IUPAC name of tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine (CID 102170030) is tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine.
What is the SMILES notation for tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine?
The canonical SMILES for tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine is Nc1ccc2c(c1)CCc1cc(N)ccc1C#C2.
What is the InChIKey of tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine?
The InChIKey is OHRQXWNYOWIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c17-15-7-5-11-1-2-12-6-8-16(18)10-14(12)4-3-13(11)9-15/h5-10H,3-4,17-18H2.
What are the key properties of tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine?
tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine has a molecular weight of 234.30 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine is sourced from PubChem (CID 102170030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).