[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone

C50H44O2 — CID 122208536

IUPAC[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1C(c2cc3ccc2CCc2ccc(cc2)CC3)C(C(=O)c2ccccc2)C1c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C50H44O2/c51-49(41-7-3-1-4-8-41)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)48(50(52)42-9-5-2-6-10-42)46(47)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2
InChIKeyAOIRQTIRHLTZCM-UHFFFAOYSA-N
MW676.90 g/mol
LogP10.33
Rot. Bonds6

About [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone

[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone (PubChem CID 122208536) has the molecular formula C50H44O2 and a molecular weight of 676.90 g/mol. Its IUPAC name is [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone.

Molecular Properties

Compound Name[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone
PubChem CID122208536
Molecular FormulaC50H44O2
Molecular Weight676.90 g/mol
Exact Mass676.33
IUPAC Name[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1C(c2cc3ccc2CCc2ccc(cc2)CC3)C(C(=O)c2ccccc2)C1c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C50H44O2/c51-49(41-7-3-1-4-8-41)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)48(50(52)42-9-5-2-6-10-42)46(47)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2
InChIKeyAOIRQTIRHLTZCM-UHFFFAOYSA-N
XLogP10.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone with MolForge

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Related Compounds

[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
1,5-diphenyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pentane-1,5-dione
CID 139053997
(3S)-4-phenyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-oxadiazolidin-5-one
CID 102184973
phenyl-[(1S,5R,6S,7R,8R,12S,13R,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
CID 99693783
phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
CID 99695401
phenyl-[(1S,8R,9S,10R)-10-phenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]methanone
CID 154708999
tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid
CID 4072199
1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione
CID 6422005
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
2-benzoylcyclopentane-1,3-dione
CID 15625879
oxiran-2-yl(phenyl)methanone
CID 11788375
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
CID 134851634

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone?
The IUPAC name of [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone (CID 122208536) is [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone.
What is the SMILES notation for [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone?
The canonical SMILES for [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone is O=C(c1ccccc1)C1C(c2cc3ccc2CCc2ccc(cc2)CC3)C(C(=O)c2ccccc2)C1c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone?
The InChIKey is AOIRQTIRHLTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44O2/c51-49(41-7-3-1-4-8-41)47-45(43-31-37-21-19-33-11-15-35(16-12-33)23-27-39(43)29-25-37)48(50(52)42-9-5-2-6-10-42)46(47)44-32-38-22-20-34-13-17-36(18-14-34)24-28-40(44)30-26-38/h1-18,25-26,29-32,45-48H,19-24,27-28H2.
What are the key properties of [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone?
[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone has a molecular weight of 676.90 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone is sourced from PubChem (CID 122208536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).