6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one

C54H72N12O3 — CID 91443769

IUPAC6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one
SMILESCC(C)(C)N1N=C(c2ccc(-c3cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)c3)cc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C54H72N12O3/c1-49(2,3)61-46(67)62(50(4,5)6)56-43(55-61)37-25-19-34(20-26-37)40-31-41(35-21-27-38(28-22-35)44-57-63(51(7,8)9)47(68)64(58-44)52(10,11)12)33-42(32-40)36-23-29-39(30-24-36)45-59-65(53(13,14)15)48(69)66(60-45)54(16,17)18/h19-33H,1-18H3,(H,55,56)(H,57,58)(H,59,60)
InChIKeyJUXSIDVWUKMKCL-UHFFFAOYSA-N
MW937.25 g/mol
LogP11.19
Rot. Bonds6

About 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one

6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one (PubChem CID 91443769) has the molecular formula C54H72N12O3 and a molecular weight of 937.25 g/mol. Its IUPAC name is 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one.

Molecular Properties

Compound Name6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one
PubChem CID91443769
Molecular FormulaC54H72N12O3
Molecular Weight937.25 g/mol
Exact Mass936.59
IUPAC Name6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one
SMILESCC(C)(C)N1N=C(c2ccc(-c3cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)c3)cc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C54H72N12O3/c1-49(2,3)61-46(67)62(50(4,5)6)56-43(55-61)37-25-19-34(20-26-37)40-31-41(35-21-27-38(28-22-35)44-57-63(51(7,8)9)47(68)64(58-44)52(10,11)12)33-42(32-40)36-23-29-39(30-24-36)45-59-65(53(13,14)15)48(69)66(60-45)54(16,17)18/h19-33H,1-18H3,(H,55,56)(H,57,58)(H,59,60)
InChIKeyJUXSIDVWUKMKCL-UHFFFAOYSA-N
XLogP11.19
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.25
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one?
The IUPAC name of 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one (CID 91443769) is 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one.
What is the SMILES notation for 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one?
The canonical SMILES for 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one is CC(C)(C)N1N=C(c2ccc(-c3cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)cc(-c4ccc(C5=NN(C(C)(C)C)C(=O)N(C(C)(C)C)N5)cc4)c3)cc2)NN(C(C)(C)C)C1=O.
What is the InChIKey of 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one?
The InChIKey is JUXSIDVWUKMKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N12O3/c1-49(2,3)61-46(67)62(50(4,5)6)56-43(55-61)37-25-19-34(20-26-37)40-31-41(35-21-27-38(28-22-35)44-57-63(51(7,8)9)47(68)64(58-44)52(10,11)12)33-42(32-40)36-23-29-39(30-24-36)45-59-65(53(13,14)15)48(69)66(60-45)54(16,17)18/h19-33H,1-18H3,(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one?
6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one has a molecular weight of 937.25 g/mol, XLogP of 11.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,5-bis[4-(2,4-ditert-butyl-3-oxo-1H-1,2,4,5-tetrazin-6-yl)phenyl]phenyl]phenyl]-2,4-ditert-butyl-1H-1,2,4,5-tetrazin-3-one is sourced from PubChem (CID 91443769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).