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

C32H17BrO2 — CID 170654333

IUPAC6-(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
SMILESBrc1c2ccccc2c(-c2ccc3oc4cc5c(cc4c3c2)oc2ccccc25)c2ccccc12
InChIInChI=1S/C32H17BrO2/c33-32-22-10-3-1-8-20(22)31(21-9-2-4-11-23(21)32)18-13-14-28-24(15-18)26-17-29-25(16-30(26)35-28)19-7-5-6-12-27(19)34-29/h1-17H
InChIKeyNCHJNXMAQPUSTO-UHFFFAOYSA-N
MW513.39 g/mol
LogP10.22
Rot. Bonds1

About 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

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 (PubChem CID 170654333) has the molecular formula C32H17BrO2 and a molecular weight of 513.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID170654333
Molecular FormulaC32H17BrO2
Molecular Weight513.39 g/mol
Exact Mass512.04
IUPAC Name6-(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
SMILESBrc1c2ccccc2c(-c2ccc3oc4cc5c(cc4c3c2)oc2ccccc25)c2ccccc12
InChIInChI=1S/C32H17BrO2/c33-32-22-10-3-1-8-20(22)31(21-9-2-4-11-23(21)32)18-13-14-28-24(15-18)26-17-29-25(16-30(26)35-28)19-7-5-6-12-27(19)34-29/h1-17H
InChIKeyNCHJNXMAQPUSTO-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 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 with MolForge

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Related Compounds

2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
19-[10-(10-dibenzofuran-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154595920
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
2-(10-bromoanthracen-9-yl)dibenzofuran;(10-dibenzofuran-2-ylanthracen-9-yl)-diphenylphosphane
CID 159907663
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892
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
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
2-bromo-5-(10-dibenzofuran-2-ylanthracen-9-yl)pyridine
CID 134531373
5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 171716863
2-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176744840
9-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185533
1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[5,6-b][1]benzofuran
CID 176744536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1c2ccccc2c(-c2ccc3oc4cc5c(cc4c3c2)oc2ccccc25)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is NCHJNXMAQPUSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17BrO2/c33-32-22-10-3-1-8-20(22)31(21-9-2-4-11-23(21)32)18-13-14-28-24(15-18)26-17-29-25(16-30(26)35-28)19-7-5-6-12-27(19)34-29/h1-17H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170654333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).