11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

C48H26S3 — CID 130214097

IUPAC11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)sc1ccc(-c3c4ccccc4c(-c4cc5c(ccc6c7ccccc7sc65)c5c4sc4ccccc45)c4ccccc34)cc12
InChIInChI=1S/C48H26S3/c1-3-15-32-30(13-1)44(27-21-24-43-37(25-27)29-12-6-8-18-40(29)49-43)31-14-2-4-16-33(31)45(32)39-26-38-34(46-36-17-7-10-20-42(36)51-48(39)46)22-23-35-28-11-5-9-19-41(28)50-47(35)38/h1-26H
InChIKeyFOGKTZTXLWFFCQ-UHFFFAOYSA-N
MW698.94 g/mol
LogP15.58
Rot. Bonds2

About 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (PubChem CID 130214097) has the molecular formula C48H26S3 and a molecular weight of 698.94 g/mol. Its IUPAC name is 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
PubChem CID130214097
Molecular FormulaC48H26S3
Molecular Weight698.94 g/mol
Exact Mass698.12
IUPAC Name11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)sc1ccc(-c3c4ccccc4c(-c4cc5c(ccc6c7ccccc7sc65)c5c4sc4ccccc45)c4ccccc34)cc12
InChIInChI=1S/C48H26S3/c1-3-15-32-30(13-1)44(27-21-24-43-37(25-27)29-12-6-8-18-40(29)49-43)31-14-2-4-16-33(31)45(32)39-26-38-34(46-36-17-7-10-20-42(36)51-48(39)46)22-23-35-28-11-5-9-19-41(28)50-47(35)38/h1-26H
InChIKeyFOGKTZTXLWFFCQ-UHFFFAOYSA-N
XLogP15.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130214056
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122425970
11-(10-phenanthren-3-ylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 164818101
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426019
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186309

Frequently Asked Questions

What is the IUPAC name of 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The IUPAC name of 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (CID 130214097) is 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The canonical SMILES for 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is c1ccc2c(c1)sc1ccc(-c3c4ccccc4c(-c4cc5c(ccc6c7ccccc7sc65)c5c4sc4ccccc45)c4ccccc34)cc12.
What is the InChIKey of 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The InChIKey is FOGKTZTXLWFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26S3/c1-3-15-32-30(13-1)44(27-21-24-43-37(25-27)29-12-6-8-18-40(29)49-43)31-14-2-4-16-33(31)45(32)39-26-38-34(46-36-17-7-10-20-42(36)51-48(39)46)22-23-35-28-11-5-9-19-41(28)50-47(35)38/h1-26H.
What are the key properties of 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 698.94 g/mol, XLogP of 15.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130214097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).