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

C27H24 — CID 95931340

IUPAC(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
SMILESC1=C[C@@H](c2ccccc2)[C@@H]2C[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1
InChIInChI=1S/C27H24/c1-4-10-20(11-5-1)24-17-16-23-18-27(24)26(22-14-8-3-9-15-22)19-25(23)21-12-6-2-7-13-21/h1-17,19,23-25,27H,18H2/t23-,24-,25-,27-/m0/s1
InChIKeyLOKYGBYSTJTZQN-XLXZRNDBSA-N
MW348.49 g/mol
LogP6.84
Rot. Bonds3

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

(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene (PubChem CID 95931340) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
PubChem CID95931340
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
SMILESC1=C[C@@H](c2ccccc2)[C@@H]2C[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1
InChIInChI=1S/C27H24/c1-4-10-20(11-5-1)24-17-16-23-18-27(24)26(22-14-8-3-9-15-22)19-25(23)21-12-6-2-7-13-21/h1-17,19,23-25,27H,18H2/t23-,24-,25-,27-/m0/s1
InChIKeyLOKYGBYSTJTZQN-XLXZRNDBSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
CID 11122751
(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
CID 98052947
(2-phenylcycloprop-2-en-1-yl)benzene
CID 12828641
2,4-diphenylbicyclo[3.2.1]oct-2-ene
CID 71394656
(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
CID 97295750
1-phenyl-4-(3-phenylcyclopropen-1-yl)benzene
CID 142424685
(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
(1R,4S)-3,4-diphenylcyclopent-2-en-1-ol
CID 92533373
(1R,2R,4R,7S,10R)-9-phenyltricyclo[5.2.1.04,10]deca-5,8-dien-2-ol
CID 124916174
(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine
CID 98512869
3-phenyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 75242817
[4-[(4R)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]-diphenylphosphane
CID 88878262

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene (CID 95931340) is (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene is C1=C[C@@H](c2ccccc2)[C@@H]2C[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1.
What is the InChIKey of (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene?
The InChIKey is LOKYGBYSTJTZQN-XLXZRNDBSA-N. The full InChI is InChI=1S/C27H24/c1-4-10-20(11-5-1)24-17-16-23-18-27(24)26(22-14-8-3-9-15-22)19-25(23)21-12-6-2-7-13-21/h1-17,19,23-25,27H,18H2/t23-,24-,25-,27-/m0/s1.
What are the key properties of (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene?
(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene has a molecular weight of 348.49 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 95931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).