(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene

C22H20 — CID 102499927

IUPAC(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene
SMILESCc1ccc(C2=C(c3ccccc3)[C@@H]3C=CC=CC2C3)cc1
InChIInChI=1S/C22H20/c1-16-11-13-18(14-12-16)22-20-10-6-5-9-19(15-20)21(22)17-7-3-2-4-8-17/h2-14,19-20H,15H2,1H3/t19-,20?/m1/s1
InChIKeyAAPJEHOAULEJBV-FIWHBWSRSA-N
MW284.40 g/mol
LogP5.67
Rot. Bonds2

About (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene

(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene (PubChem CID 102499927) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene.

Molecular Properties

Compound Name(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene
PubChem CID102499927
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene
SMILESCc1ccc(C2=C(c3ccccc3)[C@@H]3C=CC=CC2C3)cc1
InChIInChI=1S/C22H20/c1-16-11-13-18(14-12-16)22-20-10-6-5-9-19(15-20)21(22)17-7-3-2-4-8-17/h2-14,19-20H,15H2,1H3/t19-,20?/m1/s1
InChIKeyAAPJEHOAULEJBV-FIWHBWSRSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene?
The IUPAC name of (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene (CID 102499927) is (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene.
What is the SMILES notation for (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene?
The canonical SMILES for (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene is Cc1ccc(C2=C(c3ccccc3)[C@@H]3C=CC=CC2C3)cc1.
What is the InChIKey of (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene?
The InChIKey is AAPJEHOAULEJBV-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H20/c1-16-11-13-18(14-12-16)22-20-10-6-5-9-19(15-20)21(22)17-7-3-2-4-8-17/h2-14,19-20H,15H2,1H3/t19-,20?/m1/s1.
What are the key properties of (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene?
(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene has a molecular weight of 284.40 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene is sourced from PubChem (CID 102499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).