9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C56H32S2 — CID 130186377

IUPAC9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cc6sc7c(ccc8c9ccccc9sc87)c6c6ccccc56)c5ccccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C56H32S2/c1-2-16-34-33(14-1)15-13-26-40(34)52-42-22-7-9-24-44(42)53(45-25-10-8-23-43(45)52)46-29-28-38(35-17-3-4-18-36(35)46)49-32-51-54(41-21-6-5-19-37(41)49)48-31-30-47-39-20-11-12-27-50(39)57-55(47)56(48)58-51/h1-32H
InChIKeyKLFRDQGVZRNEGY-UHFFFAOYSA-N
MW769.01 g/mol
LogP17.19
Rot. Bonds3

About 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 130186377) has the molecular formula C56H32S2 and a molecular weight of 769.01 g/mol. Its IUPAC name is 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
PubChem CID130186377
Molecular FormulaC56H32S2
Molecular Weight769.01 g/mol
Exact Mass768.19
IUPAC Name9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cc6sc7c(ccc8c9ccccc9sc87)c6c6ccccc56)c5ccccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C56H32S2/c1-2-16-34-33(14-1)15-13-26-40(34)52-42-22-7-9-24-44(42)53(45-25-10-8-23-43(45)52)46-29-28-38(35-17-3-4-18-36(35)46)49-32-51-54(41-21-6-5-19-37(41)49)48-31-30-47-39-20-11-12-27-50(39)57-55(47)56(48)58-51/h1-32H
InChIKeyKLFRDQGVZRNEGY-UHFFFAOYSA-N
XLogP17.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

16-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxa-3-thiahexacyclo[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 130185744
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
9-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-12,22-dithiahexacyclo[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;17-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;21-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-12,16-dithiahexacyclo[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 162133892
9-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186430
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122427284
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122426610
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190970
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031

Frequently Asked Questions

What is the IUPAC name of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 130186377) is 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cc6sc7c(ccc8c9ccccc9sc87)c6c6ccccc56)c5ccccc45)c4ccccc34)cccc2c1.
What is the InChIKey of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The InChIKey is KLFRDQGVZRNEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32S2/c1-2-16-34-33(14-1)15-13-26-40(34)52-42-22-7-9-24-44(42)53(45-25-10-8-23-43(45)52)46-29-28-38(35-17-3-4-18-36(35)46)49-32-51-54(41-21-6-5-19-37(41)49)48-31-30-47-39-20-11-12-27-50(39)57-55(47)56(48)58-51/h1-32H.
What are the key properties of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 769.01 g/mol, XLogP of 17.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130186377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).