7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C54H30O2S — CID 130185863

IUPAC7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc2c(c1)oc1cc3sc4cc5cc(-c6ccc(-c7c8ccccc8c(-c8cccc9oc%10ccccc%10c89)c8ccccc78)cc6)ccc5cc4c3cc12
InChIInChI=1S/C54H30O2S/c1-3-13-39-37(11-1)52(38-12-2-4-14-40(38)53(39)42-16-9-19-48-54(42)41-15-6-8-18-47(41)55-48)32-22-20-31(21-23-32)33-24-25-34-27-44-45-29-43-36-10-5-7-17-46(36)56-49(43)30-51(45)57-50(44)28-35(34)26-33/h1-30H
InChIKeyZTQWCAQDEPTJFI-UHFFFAOYSA-N
MW742.90 g/mol
LogP16.31
Rot. Bonds3

About 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 130185863) has the molecular formula C54H30O2S and a molecular weight of 742.90 g/mol. Its IUPAC name is 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID130185863
Molecular FormulaC54H30O2S
Molecular Weight742.90 g/mol
Exact Mass742.20
IUPAC Name7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc2c(c1)oc1cc3sc4cc5cc(-c6ccc(-c7c8ccccc8c(-c8cccc9oc%10ccccc%10c89)c8ccccc78)cc6)ccc5cc4c3cc12
InChIInChI=1S/C54H30O2S/c1-3-13-39-37(11-1)52(38-12-2-4-14-40(38)53(39)42-16-9-19-48-54(42)41-15-6-8-18-47(41)55-48)32-22-20-31(21-23-32)33-24-25-34-27-44-45-29-43-36-10-5-7-17-46(36)56-49(43)30-51(45)57-50(44)28-35(34)26-33/h1-30H
InChIKeyZTQWCAQDEPTJFI-UHFFFAOYSA-N
XLogP16.31
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-22-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130185771
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17,19,21,23-undecaene
CID 130185647
1-[10-[7-[7-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448220
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 163727262
19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185637
9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185643
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-(4-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-1,3,5-triazine
CID 174198570
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 176862831
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300

Frequently Asked Questions

What is the IUPAC name of 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 130185863) is 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc2c(c1)oc1cc3sc4cc5cc(-c6ccc(-c7c8ccccc8c(-c8cccc9oc%10ccccc%10c89)c8ccccc78)cc6)ccc5cc4c3cc12.
What is the InChIKey of 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is ZTQWCAQDEPTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O2S/c1-3-13-39-37(11-1)52(38-12-2-4-14-40(38)53(39)42-16-9-19-48-54(42)41-15-6-8-18-47(41)55-48)32-22-20-31(21-23-32)33-24-25-34-27-44-45-29-43-36-10-5-7-17-46(36)56-49(43)30-51(45)57-50(44)28-35(34)26-33/h1-30H.
What are the key properties of 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 742.90 g/mol, XLogP of 16.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 130185863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).