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

C41H23NS3 — CID 167364034

IUPAC5-(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
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6ccc(-c7cc8ccccc8s7)cn6)cc5)cc4cc2sc31
InChIInChI=1S/C41H23NS3/c1-2-6-27-20-38-33(18-26(27)5-1)40-41(44-38)34-19-29-14-13-28(17-32(29)22-39(34)45-40)24-9-11-25(12-10-24)35-16-15-31(23-42-35)37-21-30-7-3-4-8-36(30)43-37/h1-23H
InChIKeyRRFBHLWRCIXJDU-UHFFFAOYSA-N
MW625.84 g/mol
LogP13.19
Rot. Bonds3

About 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

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 (PubChem CID 167364034) has the molecular formula C41H23NS3 and a molecular weight of 625.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID167364034
Molecular FormulaC41H23NS3
Molecular Weight625.84 g/mol
Exact Mass625.10
IUPAC Name5-(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
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6ccc(-c7cc8ccccc8s7)cn6)cc5)cc4cc2sc31
InChIInChI=1S/C41H23NS3/c1-2-6-27-20-38-33(18-26(27)5-1)40-41(44-38)34-19-29-14-13-28(17-32(29)22-39(34)45-40)24-9-11-25(12-10-24)35-16-15-31(23-42-35)37-21-30-7-3-4-8-36(30)43-37/h1-23H
InChIKeyRRFBHLWRCIXJDU-UHFFFAOYSA-N
XLogP13.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-(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
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-(1-benzothiophen-2-yl)-5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134191374
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
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
5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole
CID 59464646
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
[4-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]phenyl]-trimethylsilane
CID 169293440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6ccc(-c7cc8ccccc8s7)cn6)cc5)cc4cc2sc31.
What is the InChIKey of 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?
The InChIKey is RRFBHLWRCIXJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NS3/c1-2-6-27-20-38-33(18-26(27)5-1)40-41(44-38)34-19-29-14-13-28(17-32(29)22-39(34)45-40)24-9-11-25(12-10-24)35-16-15-31(23-42-35)37-21-30-7-3-4-8-36(30)43-37/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 625.84 g/mol, XLogP of 13.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167364034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).