9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde

C64H76O2S10 — CID 153283191

IUPAC9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
SMILESCCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(C=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(OC)sc2-4)s1
InChIInChI=1S/C64H76O2S10/c1-6-10-14-18-22-43-26-30-47(71-43)39-67-63(68-40-48-31-27-44(72-48)23-19-15-11-7-2)59-52-36-55-53(35-54(52)61-56(59)34-51(38-65)75-61)60(57-37-58(66-5)76-62(55)57)64(69-41-49-32-28-45(73-49)24-20-16-12-8-3)70-42-50-33-29-46(74-50)25-21-17-13-9-4/h26-38H,6-25,39-42H2,1-5H3
InChIKeyRPPDNTUTLKFHFY-UHFFFAOYSA-N
MW1197.98 g/mol
LogP23.50
Rot. Bonds34

About 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde

9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde (PubChem CID 153283191) has the molecular formula C64H76O2S10 and a molecular weight of 1197.98 g/mol. Its IUPAC name is 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde.

Molecular Properties

Compound Name9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
PubChem CID153283191
Molecular FormulaC64H76O2S10
Molecular Weight1197.98 g/mol
Exact Mass1196.31
IUPAC Name9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
SMILESCCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(C=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(OC)sc2-4)s1
InChIInChI=1S/C64H76O2S10/c1-6-10-14-18-22-43-26-30-47(71-43)39-67-63(68-40-48-31-27-44(72-48)23-19-15-11-7-2)59-52-36-55-53(35-54(52)61-56(59)34-51(38-65)75-61)60(57-37-58(66-5)76-62(55)57)64(69-41-49-32-28-45(73-49)24-20-16-12-8-3)70-42-50-33-29-46(74-50)25-21-17-13-9-4/h26-38H,6-25,39-42H2,1-5H3
InChIKeyRPPDNTUTLKFHFY-UHFFFAOYSA-N
XLogP23.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.98
LogP ≤ 523.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde with MolForge

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Related Compounds

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CID 153283198
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CID 67094697

Frequently Asked Questions

What is the IUPAC name of 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The IUPAC name of 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde (CID 153283191) is 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde.
What is the SMILES notation for 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The canonical SMILES for 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde is CCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(C=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(OC)sc2-4)s1.
What is the InChIKey of 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The InChIKey is RPPDNTUTLKFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76O2S10/c1-6-10-14-18-22-43-26-30-47(71-43)39-67-63(68-40-48-31-27-44(72-48)23-19-15-11-7-2)59-52-36-55-53(35-54(52)61-56(59)34-51(38-65)75-61)60(57-37-58(66-5)76-62(55)57)64(69-41-49-32-28-45(73-49)24-20-16-12-8-3)70-42-50-33-29-46(74-50)25-21-17-13-9-4/h26-38H,6-25,39-42H2,1-5H3.
What are the key properties of 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde has a molecular weight of 1197.98 g/mol, XLogP of 23.50, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde is sourced from PubChem (CID 153283191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).