(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C33H32 — CID 12061337

IUPAC(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC[C@H]1c2ccccc2C(=C2CCCc3ccc4ccccc4c32)c2ccccc2[C@@H]1CC
InChIInChI=1S/C33H32/c1-3-24-25(4-2)28-16-8-10-18-30(28)33(29-17-9-7-15-27(24)29)31-19-11-13-23-21-20-22-12-5-6-14-26(22)32(23)31/h5-10,12,14-18,20-21,24-25H,3-4,11,13,19H2,1-2H3/t24-,25-/m1/s1
InChIKeyBTFLDMZYSKCFGQ-JWQCQUIFSA-N
MW428.62 g/mol
LogP9.14
Rot. Bonds2

About (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 12061337) has the molecular formula C33H32 and a molecular weight of 428.62 g/mol. Its IUPAC name is (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID12061337
Molecular FormulaC33H32
Molecular Weight428.62 g/mol
Exact Mass428.25
IUPAC Name(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC[C@H]1c2ccccc2C(=C2CCCc3ccc4ccccc4c32)c2ccccc2[C@@H]1CC
InChIInChI=1S/C33H32/c1-3-24-25(4-2)28-16-8-10-18-30(28)33(29-17-9-7-15-27(24)29)31-19-11-13-23-21-20-22-12-5-6-14-26(22)32(23)31/h5-10,12,14-18,20-21,24-25H,3-4,11,13,19H2,1-2H3/t24-,25-/m1/s1
InChIKeyBTFLDMZYSKCFGQ-JWQCQUIFSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 12061337) is (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is CC[C@H]1c2ccccc2C(=C2CCCc3ccc4ccccc4c32)c2ccccc2[C@@H]1CC.
What is the InChIKey of (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is BTFLDMZYSKCFGQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H32/c1-3-24-25(4-2)28-16-8-10-18-30(28)33(29-17-9-7-15-27(24)29)31-19-11-13-23-21-20-22-12-5-6-14-26(22)32(23)31/h5-10,12,14-18,20-21,24-25H,3-4,11,13,19H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
(9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 428.62 g/mol, XLogP of 9.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-2-(2,3-dihydro-1H-phenanthren-4-ylidene)-9,10-diethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 12061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).