3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

C58H32OS2 — CID 130186562

IUPAC3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc(-c6cc7c8ccc9c%10ccccc%10sc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C58H32OS2/c1-2-14-36-33(12-1)13-11-22-41(36)55-44-19-6-4-17-42(44)54(43-18-5-7-20-45(43)55)35-25-27-39-38-26-24-34(30-51(38)59-52(39)31-35)49-32-50-48-29-28-47-40-16-9-10-23-53(40)60-57(47)58(48)61-56(50)46-21-8-3-15-37(46)49/h1-32H
InChIKeyFJUGCGZNFCLYKA-UHFFFAOYSA-N
MW809.03 g/mol
LogP17.94
Rot. Bonds3

About 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (PubChem CID 130186562) has the molecular formula C58H32OS2 and a molecular weight of 809.03 g/mol. Its IUPAC name is 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
PubChem CID130186562
Molecular FormulaC58H32OS2
Molecular Weight809.03 g/mol
Exact Mass808.19
IUPAC Name3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc(-c6cc7c8ccc9c%10ccccc%10sc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C58H32OS2/c1-2-14-36-33(12-1)13-11-22-41(36)55-44-19-6-4-17-42(44)54(43-18-5-7-20-45(43)55)35-25-27-39-38-26-24-34(30-51(38)59-52(39)31-35)49-32-50-48-29-28-47-40-16-9-10-23-53(40)60-57(47)58(48)61-56(50)46-21-8-3-15-37(46)49/h1-32H
InChIKeyFJUGCGZNFCLYKA-UHFFFAOYSA-N
XLogP17.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran with MolForge

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Related Compounds

5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
CID 122426185
4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 129119884
9-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185766
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-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 163526877
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 163727264
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186367
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176744811
3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 122426333
7-(10-naphthalen-1-ylanthracen-9-yl)-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 122425860

Frequently Asked Questions

What is the IUPAC name of 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (CID 130186562) is 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc(-c6cc7c8ccc9c%10ccccc%10sc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1.
What is the InChIKey of 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The InChIKey is FJUGCGZNFCLYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32OS2/c1-2-14-36-33(12-1)13-11-22-41(36)55-44-19-6-4-17-42(44)54(43-18-5-7-20-45(43)55)35-25-27-39-38-26-24-34(30-51(38)59-52(39)31-35)49-32-50-48-29-28-47-40-16-9-10-23-53(40)60-57(47)58(48)61-56(50)46-21-8-3-15-37(46)49/h1-32H.
What are the key properties of 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran has a molecular weight of 809.03 g/mol, XLogP of 17.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 130186562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).