6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

C35H34O2 — CID 23535245

IUPAC6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESO=C1C(C2CCCCC2)=Cc2c(-c3ccc(-c4ccccc4)cc3)oc3c(C4CCCCC4)ccc1c23
InChIInChI=1S/C35H34O2/c36-33-29-21-20-28(25-12-6-2-7-13-25)35-32(29)31(22-30(33)26-14-8-3-9-15-26)34(37-35)27-18-16-24(17-19-27)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,25-26H,2-3,6-9,12-15H2
InChIKeySDKJAMTWEPLNII-UHFFFAOYSA-N
MW486.66 g/mol
LogP9.97
Rot. Bonds4

About 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (PubChem CID 23535245) has the molecular formula C35H34O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.

Molecular Properties

Compound Name6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
PubChem CID23535245
Molecular FormulaC35H34O2
Molecular Weight486.66 g/mol
Exact Mass486.26
IUPAC Name6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESO=C1C(C2CCCCC2)=Cc2c(-c3ccc(-c4ccccc4)cc3)oc3c(C4CCCCC4)ccc1c23
InChIInChI=1S/C35H34O2/c36-33-29-21-20-28(25-12-6-2-7-13-25)35-32(29)31(22-30(33)26-14-8-3-9-15-26)34(37-35)27-18-16-24(17-19-27)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,25-26H,2-3,6-9,12-15H2
InChIKeySDKJAMTWEPLNII-UHFFFAOYSA-N
XLogP9.97
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The IUPAC name of 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (CID 23535245) is 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.
What is the SMILES notation for 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The canonical SMILES for 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is O=C1C(C2CCCCC2)=Cc2c(-c3ccc(-c4ccccc4)cc3)oc3c(C4CCCCC4)ccc1c23.
What is the InChIKey of 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The InChIKey is SDKJAMTWEPLNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O2/c36-33-29-21-20-28(25-12-6-2-7-13-25)35-32(29)31(22-30(33)26-14-8-3-9-15-26)34(37-35)27-18-16-24(17-19-27)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,25-26H,2-3,6-9,12-15H2.
What are the key properties of 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one has a molecular weight of 486.66 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dicyclohexyl-3-(4-phenylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is sourced from PubChem (CID 23535245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).