5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol

C33H20Br2O2 — CID 121336215

IUPAC5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol
SMILESOC1(c2ccccc2Oc2ccccc2)c2cc(Br)ccc2-c2c1c1ccc(Br)cc1c1ccccc21
InChIInChI=1S/C33H20Br2O2/c34-20-14-16-25-27(18-20)23-10-4-5-11-24(23)31-26-17-15-21(35)19-29(26)33(36,32(25)31)28-12-6-7-13-30(28)37-22-8-2-1-3-9-22/h1-19,36H
InChIKeyLZAMMMSQSCHCGG-UHFFFAOYSA-N
MW608.33 g/mol
LogP9.57
Rot. Bonds3

About 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol

5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol (PubChem CID 121336215) has the molecular formula C33H20Br2O2 and a molecular weight of 608.33 g/mol. Its IUPAC name is 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol.

Molecular Properties

Compound Name5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol
PubChem CID121336215
Molecular FormulaC33H20Br2O2
Molecular Weight608.33 g/mol
Exact Mass605.98
IUPAC Name5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol
SMILESOC1(c2ccccc2Oc2ccccc2)c2cc(Br)ccc2-c2c1c1ccc(Br)cc1c1ccccc21
InChIInChI=1S/C33H20Br2O2/c34-20-14-16-25-27(18-20)23-10-4-5-11-24(23)31-26-17-15-21(35)19-29(26)33(36,32(25)31)28-12-6-7-13-30(28)37-22-8-2-1-3-9-22/h1-19,36H
InChIKeyLZAMMMSQSCHCGG-UHFFFAOYSA-N
XLogP9.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol?
The IUPAC name of 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol (CID 121336215) is 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol.
What is the SMILES notation for 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol?
The canonical SMILES for 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol is OC1(c2ccccc2Oc2ccccc2)c2cc(Br)ccc2-c2c1c1ccc(Br)cc1c1ccccc21.
What is the InChIKey of 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol?
The InChIKey is LZAMMMSQSCHCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Br2O2/c34-20-14-16-25-27(18-20)23-10-4-5-11-24(23)31-26-17-15-21(35)19-29(26)33(36,32(25)31)28-12-6-7-13-30(28)37-22-8-2-1-3-9-22/h1-19,36H.
What are the key properties of 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol?
5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol has a molecular weight of 608.33 g/mol, XLogP of 9.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol is sourced from PubChem (CID 121336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).