7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene

C48H26S4 — CID 167363981

IUPAC7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc6cc(-c7ccc8cc(-c9cc%10ccccc%10s9)sc8c7)ccc6c5)cc4cc2sc31
InChIInChI=1S/C48H26S4/c1-2-6-28-23-43-39(20-27(28)5-1)47-48(51-43)40-21-34-14-13-33(19-38(34)26-44(40)52-47)31-10-9-30-18-32(12-11-29(30)17-31)35-15-16-37-25-46(50-42(37)22-35)45-24-36-7-3-4-8-41(36)49-45/h1-26H
InChIKeyKDAYBBLDUFVYCQ-UHFFFAOYSA-N
MW731.00 g/mol
LogP16.16
Rot. Bonds3

About 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene

7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene (PubChem CID 167363981) has the molecular formula C48H26S4 and a molecular weight of 731.00 g/mol. Its IUPAC name is 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
PubChem CID167363981
Molecular FormulaC48H26S4
Molecular Weight731.00 g/mol
Exact Mass730.09
IUPAC Name7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc6cc(-c7ccc8cc(-c9cc%10ccccc%10s9)sc8c7)ccc6c5)cc4cc2sc31
InChIInChI=1S/C48H26S4/c1-2-6-28-23-43-39(20-27(28)5-1)47-48(51-43)40-21-34-14-13-33(19-38(34)26-44(40)52-47)31-10-9-30-18-32(12-11-29(30)17-31)35-15-16-37-25-46(50-42(37)22-35)45-24-36-7-3-4-8-41(36)49-45/h1-26H
InChIKeyKDAYBBLDUFVYCQ-UHFFFAOYSA-N
XLogP16.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene with MolForge

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Related Compounds

6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034
7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167351626
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
2-phenyl-7-(2-phenyl-[1]benzothiolo[5,6-b][1]benzothiol-7-yl)-[1]benzothiolo[5,6-b][1]benzothiole;2-phenyl-7-(2-phenyl-[1]benzothiolo[6,5-b][1]benzothiol-7-yl)-[1]benzothiolo[6,5-b][1]benzothiole;3-phenyl-8-(3-phenylnaphtho[3,2-b][1]benzothiol-8-yl)naphtho[2,3-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[1,2-b][1]benzothiol-9-yl)naphtho[1,2-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[2,3-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole;8-phenyl-3-(8-phenylnaphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiole;12-phenyl-5-(12-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 158816059
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-[4-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-6-yl)phenyl]phenyl]-1-benzofuran
CID 163877703
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
2-methyl-7-(2-methyl-[1]benzothiolo[6,5-b][1]benzothiol-7-yl)-[1]benzothiolo[6,5-b][1]benzothiole;3-methyl-9-(3-methylnaphtho[1,2-b][1]benzothiol-9-yl)naphtho[1,2-b][1]benzothiole;8-methyl-3-(8-methylnaphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiole;5-methyl-12-(5-methyl-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaen-12-yl)-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaene;5-methyl-12-(5-methyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene;12-methyl-5-(12-methyl-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaen-5-yl)-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaene;12-methyl-5-(12-methyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene;9-naphtho[2,3-b][1]benzothiol-9-ylnaphtho[2,3-b][1]benzothiole;6-(12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;7-(12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-yl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 158540432
5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine
CID 167363960
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061

Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The IUPAC name of 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene (CID 167363981) is 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene.
What is the SMILES notation for 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The canonical SMILES for 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene is c1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc6cc(-c7ccc8cc(-c9cc%10ccccc%10s9)sc8c7)ccc6c5)cc4cc2sc31.
What is the InChIKey of 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The InChIKey is KDAYBBLDUFVYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26S4/c1-2-6-28-23-43-39(20-27(28)5-1)47-48(51-43)40-21-34-14-13-33(19-38(34)26-44(40)52-47)31-10-9-30-18-32(12-11-29(30)17-31)35-15-16-37-25-46(50-42(37)22-35)45-24-36-7-3-4-8-41(36)49-45/h1-26H.
What are the key properties of 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene has a molecular weight of 731.00 g/mol, XLogP of 16.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene is sourced from PubChem (CID 167363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).