1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene

C56H57NO2 — CID 102333543

IUPAC1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc(Cc2c(-c3c(C)cccc3C)cccc2-c2c(C)cccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C56H57NO2/c1-34-18-12-19-35(2)51(34)45-26-16-27-46(52-36(3)20-13-21-37(52)4)49(45)32-42-30-44(56(9,10)11)31-43(55(42)57(58)59)33-50-47(53-38(5)22-14-23-39(53)6)28-17-29-48(50)54-40(7)24-15-25-41(54)8/h12-31H,32-33H2,1-11H3
InChIKeyYYVBZAFCNINTIZ-UHFFFAOYSA-N
MW776.08 g/mol
LogP15.21
Rot. Bonds9

About 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene

1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene (PubChem CID 102333543) has the molecular formula C56H57NO2 and a molecular weight of 776.08 g/mol. Its IUPAC name is 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene.

Molecular Properties

Compound Name1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene
PubChem CID102333543
Molecular FormulaC56H57NO2
Molecular Weight776.08 g/mol
Exact Mass775.44
IUPAC Name1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc(Cc2c(-c3c(C)cccc3C)cccc2-c2c(C)cccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C56H57NO2/c1-34-18-12-19-35(2)51(34)45-26-16-27-46(52-36(3)20-13-21-37(52)4)49(45)32-42-30-44(56(9,10)11)31-43(55(42)57(58)59)33-50-47(53-38(5)22-14-23-39(53)6)28-17-29-48(50)54-40(7)24-15-25-41(54)8/h12-31H,32-33H2,1-11H3
InChIKeyYYVBZAFCNINTIZ-UHFFFAOYSA-N
XLogP15.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,6-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-4-tert-butylphenyl]imino-oxido-pyridin-4-ylazanium
CID 177470514
13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene
CID 102333545
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
1-ethyl-2-(2-methylphenyl)-3-nitroazulene
CID 101157064
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]-4-nitro-1,2-oxazole
CID 10425380
N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene?
The IUPAC name of 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene (CID 102333543) is 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene.
What is the SMILES notation for 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene?
The canonical SMILES for 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene is Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc(Cc2c(-c3c(C)cccc3C)cccc2-c2c(C)cccc2C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene?
The InChIKey is YYVBZAFCNINTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57NO2/c1-34-18-12-19-35(2)51(34)45-26-16-27-46(52-36(3)20-13-21-37(52)4)49(45)32-42-30-44(56(9,10)11)31-43(55(42)57(58)59)33-50-47(53-38(5)22-14-23-39(53)6)28-17-29-48(50)54-40(7)24-15-25-41(54)8/h12-31H,32-33H2,1-11H3.
What are the key properties of 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene?
1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene has a molecular weight of 776.08 g/mol, XLogP of 15.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene is sourced from PubChem (CID 102333543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).