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

C46H44S2 — CID 122229157

IUPAC6,18-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
SMILESCCCCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCCCC)cc8)ccc7c65)c43)c2)cc1
InChIInChI=1S/C46H44S2/c1-3-5-7-9-11-31-13-17-33(18-14-31)35-21-25-39-37(29-35)23-27-41-43(39)45-46(47-41)44-40-26-22-36(30-38(40)24-28-42(44)48-45)34-19-15-32(16-20-34)12-10-8-6-4-2/h13-30H,3-12H2,1-2H3
InChIKeyWQUDPCRVZDWELW-UHFFFAOYSA-N
MW660.99 g/mol
LogP15.16
Rot. Bonds12

About 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

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 (PubChem CID 122229157) has the molecular formula C46H44S2 and a molecular weight of 660.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,18-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
PubChem CID122229157
Molecular FormulaC46H44S2
Molecular Weight660.99 g/mol
Exact Mass660.29
IUPAC Name6,18-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
SMILESCCCCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCCCC)cc8)ccc7c65)c43)c2)cc1
InChIInChI=1S/C46H44S2/c1-3-5-7-9-11-31-13-17-33(18-14-31)35-21-25-39-37(29-35)23-27-41-43(39)45-46(47-41)44-40-26-22-36(30-38(40)24-28-42(44)48-45)34-19-15-32(16-20-34)12-10-8-6-4-2/h13-30H,3-12H2,1-2H3
InChIKeyWQUDPCRVZDWELW-UHFFFAOYSA-N
XLogP15.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
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
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(CCCCCC)cc8)ccc7c65)c43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is WQUDPCRVZDWELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44S2/c1-3-5-7-9-11-31-13-17-33(18-14-31)35-21-25-39-37(29-35)23-27-41-43(39)45-46(47-41)44-40-26-22-36(30-38(40)24-28-42(44)48-45)34-19-15-32(16-20-34)12-10-8-6-4-2/h13-30H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 660.99 g/mol, XLogP of 15.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122229157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).