benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine

C34H25Br2NO — CID 161146179

IUPACbenzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine
SMILESBrc1cc2c(cc1Br)C1C=CC2C1.Nc1ccc2ccc3cccc4ccc1c2c34.O=Cc1ccccc1
InChIInChI=1S/C16H11N.C11H8Br2.C7H6O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13;8-6-7-4-2-1-3-5-7/h1-9H,17H2;1-2,4-7H,3H2;1-6H
InChIKeyUOBREGKKUMVZKT-UHFFFAOYSA-N
MW623.39 g/mol
LogP10.02
Rot. Bonds1

About benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine

benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine (PubChem CID 161146179) has the molecular formula C34H25Br2NO and a molecular weight of 623.39 g/mol. Its IUPAC name is benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine.

Molecular Properties

Compound Namebenzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine
PubChem CID161146179
Molecular FormulaC34H25Br2NO
Molecular Weight623.39 g/mol
Exact Mass621.03
IUPAC Namebenzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine
SMILESBrc1cc2c(cc1Br)C1C=CC2C1.Nc1ccc2ccc3cccc4ccc1c2c34.O=Cc1ccccc1
InChIInChI=1S/C16H11N.C11H8Br2.C7H6O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13;8-6-7-4-2-1-3-5-7/h1-9H,17H2;1-2,4-7H,3H2;1-6H
InChIKeyUOBREGKKUMVZKT-UHFFFAOYSA-N
XLogP10.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.39
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine?
The IUPAC name of benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine (CID 161146179) is benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine.
What is the SMILES notation for benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine?
The canonical SMILES for benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine is Brc1cc2c(cc1Br)C1C=CC2C1.Nc1ccc2ccc3cccc4ccc1c2c34.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine?
The InChIKey is UOBREGKKUMVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N.C11H8Br2.C7H6O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13;8-6-7-4-2-1-3-5-7/h1-9H,17H2;1-2,4-7H,3H2;1-6H.
What are the key properties of benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine?
benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine has a molecular weight of 623.39 g/mol, XLogP of 10.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine is sourced from PubChem (CID 161146179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).