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

C83H80N4O4S4 — CID 158010067

IUPAC2,9-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
SMILESC.CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)c(O)c(-c2cccs2)c1.COc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1
InChIInChI=1S/C42H40N2O2S2.C40H36N2O2S2.CH4/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36;1-39(2,3)25-19-27(37(43)29(21-25)33-9-7-17-45-33)31-15-13-23-11-12-24-14-16-32(42-36(24)35(23)41-31)28-20-26(40(4,5)6)22-30(38(28)44)34-10-8-18-46-34;/h9-24H,1-8H3;7-22,43-44H,1-6H3;1H4
InChIKeyFETUSBGEEYXMJL-UHFFFAOYSA-N
MW1325.84 g/mol
LogP24.40
Rot. Bonds10

About 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

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 (PubChem CID 158010067) has the molecular formula C83H80N4O4S4 and a molecular weight of 1325.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,9-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
PubChem CID158010067
Molecular FormulaC83H80N4O4S4
Molecular Weight1325.84 g/mol
Exact Mass1324.51
IUPAC Name2,9-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
SMILESC.CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)c(O)c(-c2cccs2)c1.COc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1
InChIInChI=1S/C42H40N2O2S2.C40H36N2O2S2.CH4/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36;1-39(2,3)25-19-27(37(43)29(21-25)33-9-7-17-45-33)31-15-13-23-11-12-24-14-16-32(42-36(24)35(23)41-31)28-20-26(40(4,5)6)22-30(38(28)44)34-10-8-18-46-34;/h9-24H,1-8H3;7-22,43-44H,1-6H3;1H4
InChIKeyFETUSBGEEYXMJL-UHFFFAOYSA-N
XLogP24.40
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.84
LogP ≤ 524.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
CID 145474627
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
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-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
CID 135961667
tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate
CID 59271135
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
methyl 7-hydroxy-4-thiophen-2-yl-1-benzothiophene-6-carboxylate
CID 135020771
4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
CID 102409898
4-hydroxy-3-methoxy-5-thiophen-2-ylbenzaldehyde
CID 16768660
2-(7-methoxynaphthalen-1-yl)thiophene
CID 57250783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5O)nc4c3n2)c(O)c(-c2cccs2)c1.COc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1.
What is the InChIKey of 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?
The InChIKey is FETUSBGEEYXMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2S2.C40H36N2O2S2.CH4/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36;1-39(2,3)25-19-27(37(43)29(21-25)33-9-7-17-45-33)31-15-13-23-11-12-24-14-16-32(42-36(24)35(23)41-31)28-20-26(40(4,5)6)22-30(38(28)44)34-10-8-18-46-34;/h9-24H,1-8H3;7-22,43-44H,1-6H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1325.84 g/mol, XLogP of 24.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).