bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone

C33H24O2 — CID 67533776

IUPACbicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)cc1.O=C1C2=CC=C1C=C2
InChIInChI=1S/C26H20O.C7H4O/c1-19-15-17-22(18-16-19)26(27)24-14-8-13-23(20-9-4-2-5-10-20)25(24)21-11-6-3-7-12-21;8-7-5-1-2-6(7)4-3-5/h2-18H,1H3;1-4H
InChIKeyNSBOGMIIHSEUDH-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.55
Rot. Bonds4

About bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone

bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone (PubChem CID 67533776) has the molecular formula C33H24O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone
PubChem CID67533776
Molecular FormulaC33H24O2
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)cc1.O=C1C2=CC=C1C=C2
InChIInChI=1S/C26H20O.C7H4O/c1-19-15-17-22(18-16-19)26(27)24-14-8-13-23(20-9-4-2-5-10-20)25(24)21-11-6-3-7-12-21;8-7-5-1-2-6(7)4-3-5/h2-18H,1H3;1-4H
InChIKeyNSBOGMIIHSEUDH-UHFFFAOYSA-N
XLogP7.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone (CID 67533776) is bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)cc1.O=C1C2=CC=C1C=C2.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone?
The InChIKey is NSBOGMIIHSEUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O.C7H4O/c1-19-15-17-22(18-16-19)26(27)24-14-8-13-23(20-9-4-2-5-10-20)25(24)21-11-6-3-7-12-21;8-7-5-1-2-6(7)4-3-5/h2-18H,1H3;1-4H.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone?
bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone has a molecular weight of 452.55 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-trien-7-one;(2,3-diphenylphenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 67533776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).