bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde

C203H169ClO14 — CID 173177775

IUPACbicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
SMILESC#Cc1ccccc1C=O.C#Cc1ccccc1C=O.C1=CC2=CC=C1C2.CCCCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCc1ccc(C#Cc2ccc(C=O)cc2)cc1.COc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Cl)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Oc3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14O2.C21H20O.C21H22O.C19H18O.C18H16O2.C18H16O.C17H14O.C16H12O2.C15H9ClO.C12H10.2C9H6O.C7H6/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)23-20-4-2-1-3-5-20;22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-2-14-3-5-15(6-4-14)7-8-16-9-11-17(13-18)12-10-16;1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-8-5-3-4-6-9(8)7-10;1-2-7-4-3-6(1)5-7/h1-5,8-16H;8-16,20H,1-5H2;7-10,13-17H,2-6H2,1H3;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;3-6,9-13H,2H2,1H3;4-12H,1H3;3-11H;1-10H;2*1,3-7H;1-4H,5H2
InChIKeyGRJCBUXZGLHEAW-UHFFFAOYSA-N
MW2868.02 g/mol
LogP44.49
Rot. Bonds30

About bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde

bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde (PubChem CID 173177775) has the molecular formula C203H169ClO14 and a molecular weight of 2868.02 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
PubChem CID173177775
Molecular FormulaC203H169ClO14
Molecular Weight2868.02 g/mol
Exact Mass2865.22
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
SMILESC#Cc1ccccc1C=O.C#Cc1ccccc1C=O.C1=CC2=CC=C1C2.CCCCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCc1ccc(C#Cc2ccc(C=O)cc2)cc1.COc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Cl)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Oc3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14O2.C21H20O.C21H22O.C19H18O.C18H16O2.C18H16O.C17H14O.C16H12O2.C15H9ClO.C12H10.2C9H6O.C7H6/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)23-20-4-2-1-3-5-20;22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-2-14-3-5-15(6-4-14)7-8-16-9-11-17(13-18)12-10-16;1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-8-5-3-4-6-9(8)7-10;1-2-7-4-3-6(1)5-7/h1-5,8-16H;8-16,20H,1-5H2;7-10,13-17H,2-6H2,1H3;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;3-6,9-13H,2H2,1H3;4-12H,1H3;3-11H;1-10H;2*1,3-7H;1-4H,5H2
InChIKeyGRJCBUXZGLHEAW-UHFFFAOYSA-N
XLogP44.49
TPSA215.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002868.02
LogP ≤ 544.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde (CID 173177775) is bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde is C#Cc1ccccc1C=O.C#Cc1ccccc1C=O.C1=CC2=CC=C1C2.CCCCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCc1ccc(C#Cc2ccc(C=O)cc2)cc1.COc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Cl)cc2)cc1.O=Cc1ccc(C#Cc2ccc(Oc3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The InChIKey is GRJCBUXZGLHEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2.C21H20O.C21H22O.C19H18O.C18H16O2.C18H16O.C17H14O.C16H12O2.C15H9ClO.C12H10.2C9H6O.C7H6/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)23-20-4-2-1-3-5-20;22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-2-14-3-5-15(6-4-14)7-8-16-9-11-17(13-18)12-10-16;1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-8-5-3-4-6-9(8)7-10;1-2-7-4-3-6(1)5-7/h1-5,8-16H;8-16,20H,1-5H2;7-10,13-17H,2-6H2,1H3;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;3-6,9-13H,2H2,1H3;4-12H,1H3;3-11H;1-10H;2*1,3-7H;1-4H,5H2.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde has a molecular weight of 2868.02 g/mol, XLogP of 44.49, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 173177775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).