7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C26H18S2 — CID 134295294

IUPAC7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCCc1ccc2sc3c4cc5cc(-c6ccccc6)ccc5cc4sc3c2c1
InChIInChI=1S/C26H18S2/c1-2-16-8-11-23-21(12-16)25-26(27-23)22-14-20-13-18(17-6-4-3-5-7-17)9-10-19(20)15-24(22)28-25/h3-15H,2H2,1H3
InChIKeyVGYHHTMMNXGWKB-UHFFFAOYSA-N
MW394.56 g/mol
LogP8.65
Rot. Bonds2

About 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 134295294) has the molecular formula C26H18S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID134295294
Molecular FormulaC26H18S2
Molecular Weight394.56 g/mol
Exact Mass394.08
IUPAC Name7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCCc1ccc2sc3c4cc5cc(-c6ccccc6)ccc5cc4sc3c2c1
InChIInChI=1S/C26H18S2/c1-2-16-8-11-23-21(12-16)25-26(27-23)22-14-20-13-18(17-6-4-3-5-7-17)9-10-19(20)15-24(22)28-25/h3-15H,2H2,1H3
InChIKeyVGYHHTMMNXGWKB-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene 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-(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-[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
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
2,6-bis(6-ethylnaphthalen-2-yl)anthracene
CID 59141275
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-[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-[4-[4-(4-ethylphenyl)phenyl]phenyl]dibenzothiophene
CID 126745943
17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163759950
7-(4-chlorophenyl)-2-ethyldibenzothiophene
CID 164852807
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
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-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 134295294) is 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is CCc1ccc2sc3c4cc5cc(-c6ccccc6)ccc5cc4sc3c2c1.
What is the InChIKey of 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is VGYHHTMMNXGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18S2/c1-2-16-8-11-23-21(12-16)25-26(27-23)22-14-20-13-18(17-6-4-3-5-7-17)9-10-19(20)15-24(22)28-25/h3-15H,2H2,1H3.
What are the key properties of 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 394.56 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 134295294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).