5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

C52H30O2S — CID 170212512

IUPAC5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESc1cc(-c2cccc3occc23)cc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7c(cc6c45)sc4ccccc47)c3)c3ccccc23)c1
InChIInChI=1S/C52H30O2S/c1-3-18-41-39(16-1)50(33-13-7-11-31(27-33)35-20-9-22-45-37(35)25-26-53-45)40-17-2-4-19-42(40)51(41)34-14-8-12-32(28-34)36-21-10-23-46-52(36)44-30-49-43(29-47(44)54-46)38-15-5-6-24-48(38)55-49/h1-30H
InChIKeyYTFXNYMPEFPFCU-UHFFFAOYSA-N
MW718.88 g/mol
LogP15.67
Rot. Bonds4

About 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (PubChem CID 170212512) has the molecular formula C52H30O2S and a molecular weight of 718.88 g/mol. Its IUPAC name is 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

Molecular Properties

Compound Name5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
PubChem CID170212512
Molecular FormulaC52H30O2S
Molecular Weight718.88 g/mol
Exact Mass718.20
IUPAC Name5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESc1cc(-c2cccc3occc23)cc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7c(cc6c45)sc4ccccc47)c3)c3ccccc23)c1
InChIInChI=1S/C52H30O2S/c1-3-18-41-39(16-1)50(33-13-7-11-31(27-33)35-20-9-22-45-37(35)25-26-53-45)40-17-2-4-19-42(40)51(41)34-14-8-12-32(28-34)36-21-10-23-46-52(36)44-30-49-43(29-47(44)54-46)38-15-5-6-24-48(38)55-49/h1-30H
InChIKeyYTFXNYMPEFPFCU-UHFFFAOYSA-N
XLogP15.67
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene with MolForge

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Related Compounds

4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-1-benzofuran
CID 151717363
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176742654
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743329
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425719
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743846
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455
9-[4-(10-dibenzothiophen-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 130185550
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190567
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743671
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
1-[9,10-bis(3-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]dibenzothiophene;1-(9,10-diphenylanthracen-2-yl)dibenzofuran;1-(9,10-diphenylanthracen-2-yl)dibenzothiophene;2-naphthalen-1-yl-10-(2-phenylphenyl)-9-(4-phenylphenyl)anthracene;2-phenyl-9,10-bis(2-phenylphenyl)anthracene;1-[10-(2-phenylphenyl)-9-(3-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracen-2-yl]dibenzofuran
CID 162247966

Frequently Asked Questions

What is the IUPAC name of 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The IUPAC name of 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (CID 170212512) is 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.
What is the SMILES notation for 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The canonical SMILES for 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is c1cc(-c2cccc3occc23)cc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7c(cc6c45)sc4ccccc47)c3)c3ccccc23)c1.
What is the InChIKey of 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The InChIKey is YTFXNYMPEFPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2S/c1-3-18-41-39(16-1)50(33-13-7-11-31(27-33)35-20-9-22-45-37(35)25-26-53-45)40-17-2-4-19-42(40)51(41)34-14-8-12-32(28-34)36-21-10-23-46-52(36)44-30-49-43(29-47(44)54-46)38-15-5-6-24-48(38)55-49/h1-30H.
What are the key properties of 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene has a molecular weight of 718.88 g/mol, XLogP of 15.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is sourced from PubChem (CID 170212512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).