1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone

C32H27N3O2 — CID 158777737

IUPAC1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone
SMILESCOC1=CC=C(C(=O)c2ccccc2)CC1(C)C.[N-]=[N+]=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9N3.C16H18O2/c17-19-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-16(2)11-13(9-10-14(16)18-3)15(17)12-7-5-4-6-8-12/h1-9H;4-10H,11H2,1-3H3
InChIKeyIQRJTQGTIAIPAA-UHFFFAOYSA-N
MW485.59 g/mol
LogP9.28
Rot. Bonds4

About 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone

1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone (PubChem CID 158777737) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone
PubChem CID158777737
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone
SMILESCOC1=CC=C(C(=O)c2ccccc2)CC1(C)C.[N-]=[N+]=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9N3.C16H18O2/c17-19-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-16(2)11-13(9-10-14(16)18-3)15(17)12-7-5-4-6-8-12/h1-9H;4-10H,11H2,1-3H3
InChIKeyIQRJTQGTIAIPAA-UHFFFAOYSA-N
XLogP9.28
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone?
The IUPAC name of 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone (CID 158777737) is 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone.
What is the SMILES notation for 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone?
The canonical SMILES for 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone is COC1=CC=C(C(=O)c2ccccc2)CC1(C)C.[N-]=[N+]=Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone?
The InChIKey is IQRJTQGTIAIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3.C16H18O2/c17-19-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-16(2)11-13(9-10-14(16)18-3)15(17)12-7-5-4-6-8-12/h1-9H;4-10H,11H2,1-3H3.
What are the key properties of 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone?
1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone has a molecular weight of 485.59 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 158777737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).