5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole

C58H40S2 — CID 130193058

IUPAC5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole
SMILESCCc1ccccc1-c1cc2c(cc1CC)sc1cc(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3)c3ccccc3c12
InChIInChI=1S/C58H40S2/c1-3-35-15-5-6-16-40(35)48-33-51-54(32-36(48)4-2)60-55-34-49(41-17-7-8-19-43(41)58(51)55)37-25-27-38(28-26-37)56-44-20-9-11-22-46(44)57(47-23-12-10-21-45(47)56)39-29-30-53-50(31-39)42-18-13-14-24-52(42)59-53/h5-34H,3-4H2,1-2H3
InChIKeyPTNSXEFQHVHISV-UHFFFAOYSA-N
MW801.09 g/mol
LogP17.67
Rot. Bonds6

About 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole

5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole (PubChem CID 130193058) has the molecular formula C58H40S2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole
PubChem CID130193058
Molecular FormulaC58H40S2
Molecular Weight801.09 g/mol
Exact Mass800.26
IUPAC Name5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole
SMILESCCc1ccccc1-c1cc2c(cc1CC)sc1cc(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3)c3ccccc3c12
InChIInChI=1S/C58H40S2/c1-3-35-15-5-6-16-40(35)48-33-51-54(32-36(48)4-2)60-55-34-49(41-17-7-8-19-43(41)58(51)55)37-25-27-38(28-26-37)56-44-20-9-11-22-46(44)57(47-23-12-10-21-45(47)56)39-29-30-53-50(31-39)42-18-13-14-24-52(42)59-53/h5-34H,3-4H2,1-2H3
InChIKeyPTNSXEFQHVHISV-UHFFFAOYSA-N
XLogP17.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 517.67
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

9-[4-(10-dibenzothiophen-2-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 130185908
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-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
CID 130186355
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-23-oxa-12-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 130185881
17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-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
CID 130186486
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[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
CID 130185550
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
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
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole (CID 130193058) is 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole is CCc1ccccc1-c1cc2c(cc1CC)sc1cc(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc3)c3ccccc3c12.
What is the InChIKey of 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is PTNSXEFQHVHISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40S2/c1-3-35-15-5-6-16-40(35)48-33-51-54(32-36(48)4-2)60-55-34-49(41-17-7-8-19-43(41)58(51)55)37-25-27-38(28-26-37)56-44-20-9-11-22-46(44)57(47-23-12-10-21-45(47)56)39-29-30-53-50(31-39)42-18-13-14-24-52(42)59-53/h5-34H,3-4H2,1-2H3.
What are the key properties of 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole?
5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole has a molecular weight of 801.09 g/mol, XLogP of 17.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 130193058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).