(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene

C68H80S6 — CID 137415724

IUPAC(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene
SMILESCCCCCCc1ccc(CS/C(Sc2ccc(CCCCCC)cc2)=C2\c3cc4c(cc3-c3sccc32)/C(=C(\SCc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)C2C=CSC42)cc1
InChIInChI=1S/C68H80S6/c1-5-9-13-17-21-49-25-29-53(30-26-49)47-71-67(73-55-37-33-51(34-38-55)23-19-15-11-7-3)63-57-41-43-69-65(57)61-46-60-62(45-59(61)63)66-58(42-44-70-66)64(60)68(74-56-39-35-52(36-40-56)24-20-16-12-8-4)72-48-54-31-27-50(28-32-54)22-18-14-10-6-2/h25-46,57,65H,5-24,47-48H2,1-4H3/b67-63+,68-64+
InChIKeyBNNJBJHXLDPPJS-UWPXHVHFSA-N
MW1089.79 g/mol
LogP22.99
Rot. Bonds30

About (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene

(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene (PubChem CID 137415724) has the molecular formula C68H80S6 and a molecular weight of 1089.79 g/mol. Its IUPAC name is (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene.

Molecular Properties

Compound Name(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene
PubChem CID137415724
Molecular FormulaC68H80S6
Molecular Weight1089.79 g/mol
Exact Mass1088.46
IUPAC Name(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene
SMILESCCCCCCc1ccc(CS/C(Sc2ccc(CCCCCC)cc2)=C2\c3cc4c(cc3-c3sccc32)/C(=C(\SCc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)C2C=CSC42)cc1
InChIInChI=1S/C68H80S6/c1-5-9-13-17-21-49-25-29-53(30-26-49)47-71-67(73-55-37-33-51(34-38-55)23-19-15-11-7-3)63-57-41-43-69-65(57)61-46-60-62(45-59(61)63)66-58(42-44-70-66)64(60)68(74-56-39-35-52(36-40-56)24-20-16-12-8-4)72-48-54-31-27-50(28-32-54)22-18-14-10-6-2/h25-46,57,65H,5-24,47-48H2,1-4H3/b67-63+,68-64+
InChIKeyBNNJBJHXLDPPJS-UWPXHVHFSA-N
XLogP22.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.79
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene with MolForge

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Related Compounds

9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 146186660
2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 167035393
(4-hexylphenyl) carbamodithioate
CID 174477141
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
5,5,23,23-tetrakis(4-hexylphenyl)-9,14,19-trithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaene
CID 122389919
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl)methyl thiohypochlorite
CID 22894472
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
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CID 86066815
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522

Frequently Asked Questions

What is the IUPAC name of (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene?
The IUPAC name of (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene (CID 137415724) is (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene.
What is the SMILES notation for (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene?
The canonical SMILES for (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene is CCCCCCc1ccc(CS/C(Sc2ccc(CCCCCC)cc2)=C2\c3cc4c(cc3-c3sccc32)/C(=C(\SCc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)C2C=CSC42)cc1.
What is the InChIKey of (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene?
The InChIKey is BNNJBJHXLDPPJS-UWPXHVHFSA-N. The full InChI is InChI=1S/C68H80S6/c1-5-9-13-17-21-49-25-29-53(30-26-49)47-71-67(73-55-37-33-51(34-38-55)23-19-15-11-7-3)63-57-41-43-69-65(57)61-46-60-62(45-59(61)63)66-58(42-44-70-66)64(60)68(74-56-39-35-52(36-40-56)24-20-16-12-8-4)72-48-54-31-27-50(28-32-54)22-18-14-10-6-2/h25-46,57,65H,5-24,47-48H2,1-4H3/b67-63+,68-64+.
What are the key properties of (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene?
(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene has a molecular weight of 1089.79 g/mol, XLogP of 22.99, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene is sourced from PubChem (CID 137415724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).