benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine

C34H29NO — CID 158470229

IUPACbenzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine
SMILESC1=CC2CCC1C2.Nc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.O=Cc1ccccc1
InChIInChI=1S/C20H13N.C7H6O.C7H10/c21-14-10-13-6-3-8-16-15-7-1-4-12-5-2-9-17(19(12)15)18(11-14)20(13)16;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h1-11H,21H2;1-6H;1-2,6-7H,3-5H2
InChIKeyHGGKQBICHXRDMF-UHFFFAOYSA-N
MW467.61 g/mol
LogP8.79
Rot. Bonds1

About benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine

benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine (PubChem CID 158470229) has the molecular formula C34H29NO and a molecular weight of 467.61 g/mol. Its IUPAC name is benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine.

Molecular Properties

Compound Namebenzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine
PubChem CID158470229
Molecular FormulaC34H29NO
Molecular Weight467.61 g/mol
Exact Mass467.22
IUPAC Namebenzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine
SMILESC1=CC2CCC1C2.Nc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.O=Cc1ccccc1
InChIInChI=1S/C20H13N.C7H6O.C7H10/c21-14-10-13-6-3-8-16-15-7-1-4-12-5-2-9-17(19(12)15)18(11-14)20(13)16;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h1-11H,21H2;1-6H;1-2,6-7H,3-5H2
InChIKeyHGGKQBICHXRDMF-UHFFFAOYSA-N
XLogP8.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 58.79
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde
CID 158502151
benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
CID 158983686
benzaldehyde;4,5-dibromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;pyren-1-amine
CID 161146179
bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde
CID 159876270
bicyclo[2.2.1]hept-2-ene;naphthalene
CID 175477679
benzaldehyde;naphthalene;hydroiodide
CID 174808118
perylene;styrene
CID 174665389
2-aminopyrene-4,5,9,10-tetracarbaldehyde
CID 174701853
benzaldehyde;formamide
CID 87258384
benzaldehyde;hydrate
CID 86741597
carbamic acid;perylene
CID 22363514
2,8-diphenylperylene
CID 59642615

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine?
The IUPAC name of benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine (CID 158470229) is benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine.
What is the SMILES notation for benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine?
The canonical SMILES for benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine is C1=CC2CCC1C2.Nc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine?
The InChIKey is HGGKQBICHXRDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N.C7H6O.C7H10/c21-14-10-13-6-3-8-16-15-7-1-4-12-5-2-9-17(19(12)15)18(11-14)20(13)16;8-6-7-4-2-1-3-5-7;1-2-7-4-3-6(1)5-7/h1-11H,21H2;1-6H;1-2,6-7H,3-5H2.
What are the key properties of benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine?
benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine has a molecular weight of 467.61 g/mol, XLogP of 8.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine is sourced from PubChem (CID 158470229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).