5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C32H17BrO2 — CID 170205248

IUPAC5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESBrc1c2ccccc2c(-c2ccc3oc4ccc5c6ccccc6oc5c4c3c2)c2ccccc12
InChIInChI=1S/C32H17BrO2/c33-31-22-10-3-1-8-20(22)29(21-9-2-4-11-23(21)31)18-13-15-27-25(17-18)30-28(34-27)16-14-24-19-7-5-6-12-26(19)35-32(24)30/h1-17H
InChIKeyHRFXUVLFAOZKCL-UHFFFAOYSA-N
MW513.39 g/mol
LogP10.22
Rot. Bonds1

About 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 170205248) has the molecular formula C32H17BrO2 and a molecular weight of 513.39 g/mol. Its IUPAC name is 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID170205248
Molecular FormulaC32H17BrO2
Molecular Weight513.39 g/mol
Exact Mass512.04
IUPAC Name5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESBrc1c2ccccc2c(-c2ccc3oc4ccc5c6ccccc6oc5c4c3c2)c2ccccc12
InChIInChI=1S/C32H17BrO2/c33-31-22-10-3-1-8-20(22)29(21-9-2-4-11-23(21)31)18-13-15-27-25(17-18)30-28(34-27)16-14-24-19-7-5-6-12-26(19)35-32(24)30/h1-17H
InChIKeyHRFXUVLFAOZKCL-UHFFFAOYSA-N
XLogP10.22
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Related Compounds

6-(10-bromoanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 167187045
6-(10-bromoanthracen-9-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 170654333
16-(10-phenylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426236
16-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426254
16-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 174289738
18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433540
1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744419
5-[10-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6-[10-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 159714513
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
5-[3-[10-naphthalen-1-yl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 163666366
5-[8-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)dibenzofuran-2-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 142487760

Frequently Asked Questions

What is the IUPAC name of 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 170205248) is 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is Brc1c2ccccc2c(-c2ccc3oc4ccc5c6ccccc6oc5c4c3c2)c2ccccc12.
What is the InChIKey of 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is HRFXUVLFAOZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17BrO2/c33-31-22-10-3-1-8-20(22)29(21-9-2-4-11-23(21)31)18-13-15-27-25(17-18)30-28(34-27)16-14-24-19-7-5-6-12-26(19)35-32(24)30/h1-17H.
What are the key properties of 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 513.39 g/mol, XLogP of 10.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 170205248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).