(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene

C33H28 — CID 11122751

IUPAC(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
SMILESC1=C(c2ccccc2)[C@H]2C[C@H](C(c3ccccc3)=C[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H28/c1-5-13-24(14-6-1)28-21-29(25-15-7-2-8-16-25)33-23-32(28)30(26-17-9-3-10-18-26)22-31(33)27-19-11-4-12-20-27/h1-22,28,31-33H,23H2/t28-,31-,32+,33-/m1/s1
InChIKeyGVICBDIHDUZAFX-YHIGAFCSSA-N
MW424.59 g/mol
LogP8.37
Rot. Bonds4

About (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene

(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene (PubChem CID 11122751) has the molecular formula C33H28 and a molecular weight of 424.59 g/mol. Its IUPAC name is (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
PubChem CID11122751
Molecular FormulaC33H28
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Name(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
SMILESC1=C(c2ccccc2)[C@H]2C[C@H](C(c3ccccc3)=C[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H28/c1-5-13-24(14-6-1)28-21-29(25-15-7-2-8-16-25)33-23-32(28)30(26-17-9-3-10-18-26)22-31(33)27-19-11-4-12-20-27/h1-22,28,31-33H,23H2/t28-,31-,32+,33-/m1/s1
InChIKeyGVICBDIHDUZAFX-YHIGAFCSSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
CID 95931340
(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
CID 97295750
(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
2,4-diphenylbicyclo[3.2.1]oct-2-ene
CID 71394656
(2-phenylcycloprop-2-en-1-yl)benzene
CID 12828641
(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine
CID 98512869
(1R,4S)-3,4-diphenylcyclopent-2-en-1-ol
CID 92533373
1-phenyl-4-(3-phenylcyclopropen-1-yl)benzene
CID 142424685
1-[(1R,2R)-2,4-diphenylcyclopent-3-en-1-yl]-4-methylbenzene
CID 71581394
(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
CID 98052947
phenyl-[(1S,4S,5S)-2,4,5-triphenylcyclopent-2-en-1-yl]methanone
CID 23270729
(1S)-2-phenylbicyclo[2.2.1]hept-2-ene
CID 91330733

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene (CID 11122751) is (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene is C1=C(c2ccccc2)[C@H]2C[C@H](C(c3ccccc3)=C[C@@H]2c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene?
The InChIKey is GVICBDIHDUZAFX-YHIGAFCSSA-N. The full InChI is InChI=1S/C33H28/c1-5-13-24(14-6-1)28-21-29(25-15-7-2-8-16-25)33-23-32(28)30(26-17-9-3-10-18-26)22-31(33)27-19-11-4-12-20-27/h1-22,28,31-33H,23H2/t28-,31-,32+,33-/m1/s1.
What are the key properties of (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene?
(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene has a molecular weight of 424.59 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 11122751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).