7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

C62H60O2S10 — CID 101472414

IUPAC7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(OC)c(c5)CSCc5cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)s7)cc(c5OC)CSC6)s4)s3)s2)s1
InChIInChI=1S/C62H60O2S10/c1-5-7-9-11-13-45-15-17-49(67-45)51-23-25-57(71-51)59-29-27-55(73-59)53-21-19-47(69-53)39-31-41-35-65-37-43-33-40(34-44(62(43)64-4)38-66-36-42(32-39)61(41)63-3)48-20-22-54(70-48)56-28-30-60(74-56)58-26-24-52(72-58)50-18-16-46(68-50)14-12-10-8-6-2/h15-34H,5-14,35-38H2,1-4H3
InChIKeyQIHPDZJKEMRFQN-UHFFFAOYSA-N
MW1157.83 g/mol
LogP22.96
Rot. Bonds20

About 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (PubChem CID 101472414) has the molecular formula C62H60O2S10 and a molecular weight of 1157.83 g/mol. Its IUPAC name is 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.

Molecular Properties

Compound Name7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
PubChem CID101472414
Molecular FormulaC62H60O2S10
Molecular Weight1157.83 g/mol
Exact Mass1156.18
IUPAC Name7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(OC)c(c5)CSCc5cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)s7)cc(c5OC)CSC6)s4)s3)s2)s1
InChIInChI=1S/C62H60O2S10/c1-5-7-9-11-13-45-15-17-49(67-45)51-23-25-57(71-51)59-29-27-55(73-59)53-21-19-47(69-53)39-31-41-35-65-37-43-33-40(34-44(62(43)64-4)38-66-36-42(32-39)61(41)63-3)48-20-22-54(70-48)56-28-30-60(74-56)58-26-24-52(72-58)50-18-16-46(68-50)14-12-10-8-6-2/h15-34H,5-14,35-38H2,1-4H3
InChIKeyQIHPDZJKEMRFQN-UHFFFAOYSA-N
XLogP22.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.83
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene with MolForge

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Related Compounds

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CID 59288478
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CID 101109939
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
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7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
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CID 72567089

Frequently Asked Questions

What is the IUPAC name of 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The IUPAC name of 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (CID 101472414) is 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.
What is the SMILES notation for 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The canonical SMILES for 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(OC)c(c5)CSCc5cc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)s7)cc(c5OC)CSC6)s4)s3)s2)s1.
What is the InChIKey of 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The InChIKey is QIHPDZJKEMRFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60O2S10/c1-5-7-9-11-13-45-15-17-49(67-45)51-23-25-57(71-51)59-29-27-55(73-59)53-21-19-47(69-53)39-31-41-35-65-37-43-33-40(34-44(62(43)64-4)38-66-36-42(32-39)61(41)63-3)48-20-22-54(70-48)56-28-30-60(74-56)58-26-24-52(72-58)50-18-16-46(68-50)14-12-10-8-6-2/h15-34H,5-14,35-38H2,1-4H3.
What are the key properties of 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene has a molecular weight of 1157.83 g/mol, XLogP of 22.96, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is sourced from PubChem (CID 101472414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).