pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone

C29H28N4O — CID 10837185

IUPACpyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone
SMILESO=C(c1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1
InChIInChI=1S/C29H28N4O/c34-29(33-16-3-14-30-18-23-6-2-7-24(32-23)19-31-15-17-33)26-13-11-22-9-8-20-4-1-5-21-10-12-25(26)28(22)27(20)21/h1-2,4-13,30-31H,3,14-19H2
InChIKeyQNCUOTUQDVEHBK-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.70
Rot. Bonds1

About pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone

pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone (PubChem CID 10837185) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone.

Molecular Properties

Compound Namepyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone
PubChem CID10837185
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Namepyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone
SMILESO=C(c1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1
InChIInChI=1S/C29H28N4O/c34-29(33-16-3-14-30-18-23-6-2-7-24(32-23)19-31-15-17-33)26-13-11-22-9-8-20-4-1-5-21-10-12-25(26)28(22)27(20)21/h1-2,4-13,30-31H,3,14-19H2
InChIKeyQNCUOTUQDVEHBK-UHFFFAOYSA-N
XLogP4.70
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone?
The IUPAC name of pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone (CID 10837185) is pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone.
What is the SMILES notation for pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone?
The canonical SMILES for pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone is O=C(c1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1.
What is the InChIKey of pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone?
The InChIKey is QNCUOTUQDVEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c34-29(33-16-3-14-30-18-23-6-2-7-24(32-23)19-31-15-17-33)26-13-11-22-9-8-20-4-1-5-21-10-12-25(26)28(22)27(20)21/h1-2,4-13,30-31H,3,14-19H2.
What are the key properties of pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone?
pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-yl(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)methanone is sourced from PubChem (CID 10837185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).