bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde

C35H31NO — CID 159876270

IUPACbicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde
SMILESC1=CC2C=CC1CC2.Nc1ccc2ccc3ccccc3c2c1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H11N.C13H10O.C8H10/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-8-5-3-7(1)4-6-8/h1-9H,15H2;1-10H;1-3,5,7-8H,4,6H2
InChIKeyNSYDULOCNCOPOO-UHFFFAOYSA-N
MW481.64 g/mol
LogP8.88
Rot. Bonds2

About bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde

bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde (PubChem CID 159876270) has the molecular formula C35H31NO and a molecular weight of 481.64 g/mol. Its IUPAC name is bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde
PubChem CID159876270
Molecular FormulaC35H31NO
Molecular Weight481.64 g/mol
Exact Mass481.24
IUPAC Namebicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde
SMILESC1=CC2C=CC1CC2.Nc1ccc2ccc3ccccc3c2c1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H11N.C13H10O.C8H10/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-8-5-3-7(1)4-6-8/h1-9H,15H2;1-10H;1-3,5,7-8H,4,6H2
InChIKeyNSYDULOCNCOPOO-UHFFFAOYSA-N
XLogP8.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.88
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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Related Compounds

4-(4-aminophenyl)benzaldehyde
CID 1393544
benzaldehyde;bicyclo[2.2.1]hept-2-ene;perylen-2-amine
CID 158470229
aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde
CID 158502151
6-(4-phenylphenyl)naphthalene-2-carbaldehyde
CID 59801235
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
6-aminophenanthrene-1-carbaldehyde
CID 140767754
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
4-triphenylen-2-ylbenzaldehyde
CID 58078284
6-[1-(4-phenylphenyl)naphthalen-2-yl]naphthalen-2-amine
CID 175272921
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
CID 158841778
benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
CID 158983686

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde?
The IUPAC name of bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde (CID 159876270) is bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde.
What is the SMILES notation for bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde?
The canonical SMILES for bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde is C1=CC2C=CC1CC2.Nc1ccc2ccc3ccccc3c2c1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde?
The InChIKey is NSYDULOCNCOPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C13H10O.C8H10/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-8-5-3-7(1)4-6-8/h1-9H,15H2;1-10H;1-3,5,7-8H,4,6H2.
What are the key properties of bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde?
bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde has a molecular weight of 481.64 g/mol, XLogP of 8.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octa-2,5-diene;phenanthren-3-amine;4-phenylbenzaldehyde is sourced from PubChem (CID 159876270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).