6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene

C42H36S2 — CID 122229155

IUPAC6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
SMILESCCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCC)cc8)ccc7c65)c43)c2)cc1
InChIInChI=1S/C42H36S2/c1-3-5-7-27-9-13-29(14-10-27)31-17-21-35-33(25-31)19-23-37-39(35)41-42(43-37)40-36-22-18-32(26-34(36)20-24-38(40)44-41)30-15-11-28(12-16-30)8-6-4-2/h9-26H,3-8H2,1-2H3
InChIKeyYXOZUMIZDRRJCT-UHFFFAOYSA-N
MW604.88 g/mol
LogP13.59
Rot. Bonds8

About 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene

6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene (PubChem CID 122229155) has the molecular formula C42H36S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene.

Molecular Properties

Compound Name6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
PubChem CID122229155
Molecular FormulaC42H36S2
Molecular Weight604.88 g/mol
Exact Mass604.23
IUPAC Name6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
SMILESCCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCC)cc8)ccc7c65)c43)c2)cc1
InChIInChI=1S/C42H36S2/c1-3-5-7-27-9-13-29(14-10-27)31-17-21-35-33(25-31)19-23-37-39(35)41-42(43-37)40-36-22-18-32(26-34(36)20-24-38(40)44-41)30-15-11-28(12-16-30)8-6-4-2/h9-26H,3-8H2,1-2H3
InChIKeyYXOZUMIZDRRJCT-UHFFFAOYSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene 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

6,18-bis(4-hexylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229157
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 122229154
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
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
6-(4-butylphenyl)-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871424
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene?
The IUPAC name of 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene (CID 122229155) is 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene.
What is the SMILES notation for 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene?
The canonical SMILES for 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene is CCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCC)cc8)ccc7c65)c43)c2)cc1.
What is the InChIKey of 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene?
The InChIKey is YXOZUMIZDRRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36S2/c1-3-5-7-27-9-13-29(14-10-27)31-17-21-35-33(25-31)19-23-37-39(35)41-42(43-37)40-36-22-18-32(26-34(36)20-24-38(40)44-41)30-15-11-28(12-16-30)8-6-4-2/h9-26H,3-8H2,1-2H3.
What are the key properties of 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene?
6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene has a molecular weight of 604.88 g/mol, XLogP of 13.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene is sourced from PubChem (CID 122229155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).