2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline

C68H84N2S6 — CID 11513642

IUPAC2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
SMILESCCCCc1csc(-c2ccc(-c3sc(-c4ccc5ccc6ccc(-c7sc(-c8ccc(-c9scc(CCCC)c9CCCC)s8)c(CCCC)c7CCCC)nc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C68H84N2S6/c1-9-17-25-47-43-71-65(49(47)27-19-11-3)57-39-41-59(73-57)67-53(31-23-15-7)51(29-21-13-5)63(75-67)55-37-35-45-33-34-46-36-38-56(70-62(46)61(45)69-55)64-52(30-22-14-6)54(32-24-16-8)68(76-64)60-42-40-58(74-60)66-50(28-20-12-4)48(44-72-66)26-18-10-2/h33-44H,9-32H2,1-8H3
InChIKeyHVXIPSRIYOYEDJ-UHFFFAOYSA-N
MW1121.84 g/mol
LogP23.89
Rot. Bonds30

About 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline

2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline (PubChem CID 11513642) has the molecular formula C68H84N2S6 and a molecular weight of 1121.84 g/mol. Its IUPAC name is 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
PubChem CID11513642
Molecular FormulaC68H84N2S6
Molecular Weight1121.84 g/mol
Exact Mass1120.50
IUPAC Name2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
SMILESCCCCc1csc(-c2ccc(-c3sc(-c4ccc5ccc6ccc(-c7sc(-c8ccc(-c9scc(CCCC)c9CCCC)s8)c(CCCC)c7CCCC)nc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C68H84N2S6/c1-9-17-25-47-43-71-65(49(47)27-19-11-3)57-39-41-59(73-57)67-53(31-23-15-7)51(29-21-13-5)63(75-67)55-37-35-45-33-34-46-36-38-56(70-62(46)61(45)69-55)64-52(30-22-14-6)54(32-24-16-8)68(76-64)60-42-40-58(74-60)66-50(28-20-12-4)48(44-72-66)26-18-10-2/h33-44H,9-32H2,1-8H3
InChIKeyHVXIPSRIYOYEDJ-UHFFFAOYSA-N
XLogP23.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.84
LogP ≤ 523.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline (CID 11513642) is 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline is CCCCc1csc(-c2ccc(-c3sc(-c4ccc5ccc6ccc(-c7sc(-c8ccc(-c9scc(CCCC)c9CCCC)s8)c(CCCC)c7CCCC)nc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC.
What is the InChIKey of 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The InChIKey is HVXIPSRIYOYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N2S6/c1-9-17-25-47-43-71-65(49(47)27-19-11-3)57-39-41-59(73-57)67-53(31-23-15-7)51(29-21-13-5)63(75-67)55-37-35-45-33-34-46-36-38-56(70-62(46)61(45)69-55)64-52(30-22-14-6)54(32-24-16-8)68(76-64)60-42-40-58(74-60)66-50(28-20-12-4)48(44-72-66)26-18-10-2/h33-44H,9-32H2,1-8H3.
What are the key properties of 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline has a molecular weight of 1121.84 g/mol, XLogP of 23.89, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 11513642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).