(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene

C26H22 — CID 129441127

IUPAC(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene
SMILESC[C@]12Cc3ccccc3[C@@H]3C[C@]4(c5ccccc5)[C@]1(c1ccccc1)[C@]324
InChIInChI=1S/C26H22/c1-23-16-18-10-8-9-15-21(18)22-17-24(19-11-4-2-5-12-19)25(23,26(22,23)24)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3/t22-,23-,24-,25+,26+/m0/s1
InChIKeyXTRWSMCCSMRYSQ-QWDLEPIUSA-N
MW334.46 g/mol
LogP5.63
Rot. Bonds2

About (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene

(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene (PubChem CID 129441127) has the molecular formula C26H22 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene
PubChem CID129441127
Molecular FormulaC26H22
Molecular Weight334.46 g/mol
Exact Mass334.17
IUPAC Name(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene
SMILESC[C@]12Cc3ccccc3[C@@H]3C[C@]4(c5ccccc5)[C@]1(c1ccccc1)[C@]324
InChIInChI=1S/C26H22/c1-23-16-18-10-8-9-15-21(18)22-17-24(19-11-4-2-5-12-19)25(23,26(22,23)24)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3/t22-,23-,24-,25+,26+/m0/s1
InChIKeyXTRWSMCCSMRYSQ-QWDLEPIUSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene?
The IUPAC name of (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene (CID 129441127) is (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene.
What is the SMILES notation for (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene?
The canonical SMILES for (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene is C[C@]12Cc3ccccc3[C@@H]3C[C@]4(c5ccccc5)[C@]1(c1ccccc1)[C@]324.
What is the InChIKey of (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene?
The InChIKey is XTRWSMCCSMRYSQ-QWDLEPIUSA-N. The full InChI is InChI=1S/C26H22/c1-23-16-18-10-8-9-15-21(18)22-17-24(19-11-4-2-5-12-19)25(23,26(22,23)24)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3/t22-,23-,24-,25+,26+/m0/s1.
What are the key properties of (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene?
(2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene has a molecular weight of 334.46 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R,7R)-7-methyl-4,6-diphenylpentacyclo[7.4.0.02,5.04,6.05,7]trideca-1(13),9,11-triene is sourced from PubChem (CID 129441127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).