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

C32H34N4O — CID 10553094

IUPAC4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1
InChIInChI=1S/C32H34N4O/c37-30(36-19-4-17-33-21-27-8-3-9-28(35-27)22-34-18-20-36)10-2-5-23-11-12-26-14-13-24-6-1-7-25-15-16-29(23)32(26)31(24)25/h1,3,6-9,11-16,33-34H,2,4-5,10,17-22H2
InChIKeyKHOJXOANRYLGSP-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.41
Rot. Bonds4

About 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one

4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one (PubChem CID 10553094) has the molecular formula C32H34N4O and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one.

Molecular Properties

Compound Name4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one
PubChem CID10553094
Molecular FormulaC32H34N4O
Molecular Weight490.65 g/mol
Exact Mass490.27
IUPAC Name4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1
InChIInChI=1S/C32H34N4O/c37-30(36-19-4-17-33-21-27-8-3-9-28(35-27)22-34-18-20-36)10-2-5-23-11-12-26-14-13-24-6-1-7-25-15-16-29(23)32(26)31(24)25/h1,3,6-9,11-16,33-34H,2,4-5,10,17-22H2
InChIKeyKHOJXOANRYLGSP-UHFFFAOYSA-N
XLogP5.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.41
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 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one?
The IUPAC name of 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one (CID 10553094) is 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one.
What is the SMILES notation for 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one?
The canonical SMILES for 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N1CCCNCc2cccc(n2)CNCC1.
What is the InChIKey of 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one?
The InChIKey is KHOJXOANRYLGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O/c37-30(36-19-4-17-33-21-27-8-3-9-28(35-27)22-34-18-20-36)10-2-5-23-11-12-26-14-13-24-6-1-7-25-15-16-29(23)32(26)31(24)25/h1,3,6-9,11-16,33-34H,2,4-5,10,17-22H2.
What are the key properties of 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one?
4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one has a molecular weight of 490.65 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one is sourced from PubChem (CID 10553094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).