(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

C34H24O2 — CID 98174899

IUPAC(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESO=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@H]1C(c3ccccc3)=C(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H/t29-,30+,31+,32+/m1/s1
InChIKeyVBJWZTVHAHQICF-ZLESDFJESA-N
MW464.56 g/mol
LogP6.85
Rot. Bonds4

About (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (PubChem CID 98174899) has the molecular formula C34H24O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
PubChem CID98174899
Molecular FormulaC34H24O2
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESO=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@H]1C(c3ccccc3)=C(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H/t29-,30+,31+,32+/m1/s1
InChIKeyVBJWZTVHAHQICF-ZLESDFJESA-N
XLogP6.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
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CID 134888097
2,3-diphenyl-4,5-dipropylcyclopent-2-en-1-one
CID 71372881
(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 102418640
(4S,7S)-4,7-dihydroxy-1,3-diphenyl-4,5,6,7-tetrahydroinden-2-one
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CID 142808739
(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134843985
4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969719
4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one
CID 22295690

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The IUPAC name of (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (CID 98174899) is (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The canonical SMILES for (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@H]1C(c3ccccc3)=C(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The InChIKey is VBJWZTVHAHQICF-ZLESDFJESA-N. The full InChI is InChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H/t29-,30+,31+,32+/m1/s1.
What are the key properties of (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione has a molecular weight of 464.56 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is sourced from PubChem (CID 98174899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).