5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C32H22O — CID 164795244

IUPAC5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(C(c2ccccc2)c2ccc3c(c2)-c2cccc4c2C3c2ccccc2O4)cc1
InChIInChI=1S/C32H22O/c1-3-10-21(11-4-1)30(22-12-5-2-6-13-22)23-18-19-25-27(20-23)24-15-9-17-29-32(24)31(25)26-14-7-8-16-28(26)33-29/h1-20,30-31H
InChIKeyJKKVQAUOSSQOIU-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.13
Rot. Bonds3

About 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 164795244) has the molecular formula C32H22O and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID164795244
Molecular FormulaC32H22O
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(C(c2ccccc2)c2ccc3c(c2)-c2cccc4c2C3c2ccccc2O4)cc1
InChIInChI=1S/C32H22O/c1-3-10-21(11-4-1)30(22-12-5-2-6-13-22)23-18-19-25-27(20-23)24-15-9-17-29-32(24)31(25)26-14-7-8-16-28(26)33-29/h1-20,30-31H
InChIKeyJKKVQAUOSSQOIU-UHFFFAOYSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 164795244) is 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(C(c2ccccc2)c2ccc3c(c2)-c2cccc4c2C3c2ccccc2O4)cc1.
What is the InChIKey of 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is JKKVQAUOSSQOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O/c1-3-10-21(11-4-1)30(22-12-5-2-6-13-22)23-18-19-25-27(20-23)24-15-9-17-29-32(24)31(25)26-14-7-8-16-28(26)33-29/h1-20,30-31H.
What are the key properties of 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 422.53 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).