4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol

C40H36N2OS2 — CID 145474627

IUPAC4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)cc(-c2cccs2)c1
InChIInChI=1S/C40H36N2OS2/c1-39(2,3)28-20-26(19-27(21-28)34-9-7-17-44-34)32-15-13-24-11-12-25-14-16-33(42-37(25)36(24)41-32)30-22-29(40(4,5)6)23-31(38(30)43)35-10-8-18-45-35/h7-23,43H,1-6H3
InChIKeyMTCNKPASFBKSHR-UHFFFAOYSA-N
MW624.88 g/mol
LogP11.87
Rot. Bonds4

About 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol

4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol (PubChem CID 145474627) has the molecular formula C40H36N2OS2 and a molecular weight of 624.88 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
PubChem CID145474627
Molecular FormulaC40H36N2OS2
Molecular Weight624.88 g/mol
Exact Mass624.23
IUPAC Name4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)cc(-c2cccs2)c1
InChIInChI=1S/C40H36N2OS2/c1-39(2,3)28-20-26(19-27(21-28)34-9-7-17-44-34)32-15-13-24-11-12-25-14-16-33(42-37(25)36(24)41-32)30-22-29(40(4,5)6)23-31(38(30)43)35-10-8-18-45-35/h7-23,43H,1-6H3
InChIKeyMTCNKPASFBKSHR-UHFFFAOYSA-N
XLogP11.87
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.88
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline;4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol;methane
CID 158010067
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene
CID 145474703
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
CID 140549434
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
5,11,17,23,29-pentatert-butyl-35-[9-(5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrahydroxy-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl)-1,10-phenanthrolin-2-yl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34-tetrol
CID 102352828
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1,2-dihydropyridin-6-yl)phenol
CID 136601031
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
6-thiophen-2-ylnaphthalen-2-ol
CID 10878866
2-(7-thiophen-2-ylnaphthalen-2-yl)thiophene
CID 824515
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol?
The IUPAC name of 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol (CID 145474627) is 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol?
The canonical SMILES for 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol is CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)cc(-c2cccs2)c1.
What is the InChIKey of 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol?
The InChIKey is MTCNKPASFBKSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2OS2/c1-39(2,3)28-20-26(19-27(21-28)34-9-7-17-44-34)32-15-13-24-11-12-25-14-16-33(42-37(25)36(24)41-32)30-22-29(40(4,5)6)23-31(38(30)43)35-10-8-18-45-35/h7-23,43H,1-6H3.
What are the key properties of 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol?
4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol has a molecular weight of 624.88 g/mol, XLogP of 11.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol is sourced from PubChem (CID 145474627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).