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

C46H26S3 — CID 167364033

IUPAC6-[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
SMILESc1ccc(-c2cc3ccc(-c4ccc5cc(-c6ccc7cc8sc9c%10cc%11ccccc%11cc%10sc9c8cc7c6)ccc5c4)cc3s2)cc1
InChIInChI=1S/C46H26S3/c1-2-6-27(7-3-1)41-26-37-17-16-35(23-42(37)47-41)33-13-12-30-18-32(11-10-31(30)19-33)34-14-15-36-25-44-40(22-38(36)20-34)46-45(49-44)39-21-28-8-4-5-9-29(28)24-43(39)48-46/h1-26H
InChIKeyIHTZHGXIELRONO-UHFFFAOYSA-N
MW674.92 g/mol
LogP14.94
Rot. Bonds3

About 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

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 (PubChem CID 167364033) has the molecular formula C46H26S3 and a molecular weight of 674.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID167364033
Molecular FormulaC46H26S3
Molecular Weight674.92 g/mol
Exact Mass674.12
IUPAC Name6-[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
SMILESc1ccc(-c2cc3ccc(-c4ccc5cc(-c6ccc7cc8sc9c%10cc%11ccccc%11cc%10sc9c8cc7c6)ccc5c4)cc3s2)cc1
InChIInChI=1S/C46H26S3/c1-2-6-27(7-3-1)41-26-37-17-16-35(23-42(37)47-41)33-13-12-30-18-32(11-10-31(30)19-33)34-14-15-36-25-44-40(22-38(36)20-34)46-45(49-44)39-21-28-8-4-5-9-29(28)24-43(39)48-46/h1-26H
InChIKeyIHTZHGXIELRONO-UHFFFAOYSA-N
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
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
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
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-(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
5-phenyl-12-(5-phenyl-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
CID 118593179
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3ccc(-c4ccc5cc(-c6ccc7cc8sc9c%10cc%11ccccc%11cc%10sc9c8cc7c6)ccc5c4)cc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is IHTZHGXIELRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26S3/c1-2-6-27(7-3-1)41-26-37-17-16-35(23-42(37)47-41)33-13-12-30-18-32(11-10-31(30)19-33)34-14-15-36-25-44-40(22-38(36)20-34)46-45(49-44)39-21-28-8-4-5-9-29(28)24-43(39)48-46/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 674.92 g/mol, XLogP of 14.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167364033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).