9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C52H30O2 — CID 134487938

IUPAC9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1oc3cc(-c4c5ccccc5c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5ccccc45)c4ccccc4c3c12
InChIInChI=1S/C52H30O2/c1-2-12-35-32(11-1)25-28-47-51(35)52-38-15-4-3-13-36(38)44(30-48(52)54-47)50-41-18-7-5-16-39(41)49(40-17-6-8-19-42(40)50)33-23-21-31(22-24-33)34-26-27-46-43(29-34)37-14-9-10-20-45(37)53-46/h1-30H
InChIKeyRAPQYETUPPTGQU-UHFFFAOYSA-N
MW686.81 g/mol
LogP15.10
Rot. Bonds3

About 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 134487938) has the molecular formula C52H30O2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID134487938
Molecular FormulaC52H30O2
Molecular Weight686.81 g/mol
Exact Mass686.22
IUPAC Name9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1oc3cc(-c4c5ccccc5c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5ccccc45)c4ccccc4c3c12
InChIInChI=1S/C52H30O2/c1-2-12-35-32(11-1)25-28-47-51(35)52-38-15-4-3-13-36(38)44(30-48(52)54-47)50-41-18-7-5-16-39(41)49(40-17-6-8-19-42(40)50)33-23-21-31(22-24-33)34-26-27-46-43(29-34)37-14-9-10-20-45(37)53-46/h1-30H
InChIKeyRAPQYETUPPTGQU-UHFFFAOYSA-N
XLogP15.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712180
4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264998
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122426272
9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487932
2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536122
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122426263
2-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433761
10-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 146652374
2-[2-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536204
9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188657
4-[10-(4-phenanthren-3-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265077
2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 162491047

Frequently Asked Questions

What is the IUPAC name of 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 134487938) is 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)ccc1oc3cc(-c4c5ccccc5c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5ccccc45)c4ccccc4c3c12.
What is the InChIKey of 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is RAPQYETUPPTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2/c1-2-12-35-32(11-1)25-28-47-51(35)52-38-15-4-3-13-36(38)44(30-48(52)54-47)50-41-18-7-5-16-39(41)49(40-17-6-8-19-42(40)50)33-23-21-31(22-24-33)34-26-27-46-43(29-34)37-14-9-10-20-45(37)53-46/h1-30H.
What are the key properties of 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 686.81 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 134487938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).