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

C52H52N4S3 — CID 11520712

IUPAC2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
SMILESCCCCc1c(-c2ccc3ccc4cccnc4c3n2)sc(-c2ccc(-c3sc(-c4ccc5ccc6cccnc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C52H52N4S3/c1-5-9-17-37-39(19-11-7-3)51(58-49(37)41-27-25-35-23-21-33-15-13-31-53-45(33)47(35)55-41)43-29-30-44(57-43)52-40(20-12-8-4)38(18-10-6-2)50(59-52)42-28-26-36-24-22-34-16-14-32-54-46(34)48(36)56-42/h13-16,21-32H,5-12,17-20H2,1-4H3
InChIKeyAGJDFRUVEVWJKK-UHFFFAOYSA-N
MW829.22 g/mol
LogP16.10
Rot. Bonds16

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

2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline (PubChem CID 11520712) has the molecular formula C52H52N4S3 and a molecular weight of 829.22 g/mol. Its IUPAC name is 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
PubChem CID11520712
Molecular FormulaC52H52N4S3
Molecular Weight829.22 g/mol
Exact Mass828.34
IUPAC Name2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
SMILESCCCCc1c(-c2ccc3ccc4cccnc4c3n2)sc(-c2ccc(-c3sc(-c4ccc5ccc6cccnc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C52H52N4S3/c1-5-9-17-37-39(19-11-7-3)51(58-49(37)41-27-25-35-23-21-33-15-13-31-53-45(33)47(35)55-41)43-29-30-44(57-43)52-40(20-12-8-4)38(18-10-6-2)50(59-52)42-28-26-36-24-22-34-16-14-32-54-46(34)48(36)56-42/h13-16,21-32H,5-12,17-20H2,1-4H3
InChIKeyAGJDFRUVEVWJKK-UHFFFAOYSA-N
XLogP16.10
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.22
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline with MolForge

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Related Compounds

2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
CID 11513642
2-(4-butyl-2-pyridinyl)-1,10-phenanthroline
CID 160519522
2-heptyl-1,10-phenanthroline
CID 150280165
2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline
CID 139174663
2-(8-ethylquinolin-5-yl)-1,10-phenanthroline
CID 145451181
2-(2-pentyltetrazol-5-yl)-1,10-phenanthroline
CID 102075852
2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508990
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
1,1-bis(1,10-phenanthrolin-2-yl)pentan-1-ol
CID 139174658
2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
CID 101244955
CID 58385596
CID 58385596
bis(1,10-phenanthroline);dihydrobromide
CID 70430219

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline (CID 11520712) is 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline is CCCCc1c(-c2ccc3ccc4cccnc4c3n2)sc(-c2ccc(-c3sc(-c4ccc5ccc6cccnc6c5n4)c(CCCC)c3CCCC)s2)c1CCCC.
What is the InChIKey of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
The InChIKey is AGJDFRUVEVWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N4S3/c1-5-9-17-37-39(19-11-7-3)51(58-49(37)41-27-25-35-23-21-33-15-13-31-53-45(33)47(35)55-41)43-29-30-44(57-43)52-40(20-12-8-4)38(18-10-6-2)50(59-52)42-28-26-36-24-22-34-16-14-32-54-46(34)48(36)56-42/h13-16,21-32H,5-12,17-20H2,1-4H3.
What are the key properties of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline?
2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline has a molecular weight of 829.22 g/mol, XLogP of 16.10, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 11520712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).