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

C56H32S2 — CID 130189094

IUPAC4-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4cc(-c6cc7c8ccc9ccccc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C56H32S2/c1-3-15-37-33(12-1)14-11-23-42(37)54-45-20-8-6-18-43(45)53(44-19-7-9-21-46(44)54)36-26-28-41-40-27-25-35(30-51(40)57-52(41)31-36)49-32-50-48-29-24-34-13-2-4-16-38(34)55(48)58-56(50)47-22-10-5-17-39(47)49/h1-32H
InChIKeyOPJSHDDYHYDACE-UHFFFAOYSA-N
MW769.01 g/mol
LogP17.19
Rot. Bonds3

About 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

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 (PubChem CID 130189094) has the molecular formula C56H32S2 and a molecular weight of 769.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID130189094
Molecular FormulaC56H32S2
Molecular Weight769.01 g/mol
Exact Mass768.19
IUPAC Name4-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4cc(-c6cc7c8ccc9ccccc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C56H32S2/c1-3-15-37-33(12-1)14-11-23-42(37)54-45-20-8-6-18-43(45)53(44-19-7-9-21-46(44)54)36-26-28-41-40-27-25-35(30-51(40)57-52(41)31-36)49-32-50-48-29-24-34-13-2-4-16-38(34)55(48)58-56(50)47-22-10-5-17-39(47)49/h1-32H
InChIKeyOPJSHDDYHYDACE-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'}

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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
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
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
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190996
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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130190884
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
7-[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(9),5,7,12,14,16,18-nonaene
CID 122426841
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188954
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4cc(-c6cc7c8ccc9ccccc9c8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is OPJSHDDYHYDACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32S2/c1-3-15-37-33(12-1)14-11-23-42(37)54-45-20-8-6-18-43(45)53(44-19-7-9-21-46(44)54)36-26-28-41-40-27-25-35(30-51(40)57-52(41)31-36)49-32-50-48-29-24-34-13-2-4-16-38(34)55(48)58-56(50)47-22-10-5-17-39(47)49/h1-32H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130189094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).