5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine

C54H56N2O — CID 164708465

IUPAC5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2cc(N(c3ccc(C(C)(C)C)cc3)c3c(-c4ccccc4)cc(C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c2coc3c2CC(C)(C)C3)c([2H])c1[2H]
InChIInChI=1S/C54H56N2O/c1-37-29-46(38-19-13-10-14-20-38)51(47(30-37)39-21-15-11-16-22-39)56(43-27-25-40(26-28-43)52(2,3)4)45-32-41(53(5,6)7)31-44(33-45)55(42-23-17-12-18-24-42)49-36-57-50-35-54(8,9)34-48(49)50/h10-33,36H,34-35H2,1-9H3/i12D,17D,18D,23D,24D
InChIKeyAVHZMXWDBJCBFE-GGDSPRPQSA-N
MW754.09 g/mol
LogP15.58
Rot. Bonds8

About 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine

5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine (PubChem CID 164708465) has the molecular formula C54H56N2O and a molecular weight of 754.09 g/mol. Its IUPAC name is 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine
PubChem CID164708465
Molecular FormulaC54H56N2O
Molecular Weight754.09 g/mol
Exact Mass753.47
IUPAC Name5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2cc(N(c3ccc(C(C)(C)C)cc3)c3c(-c4ccccc4)cc(C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c2coc3c2CC(C)(C)C3)c([2H])c1[2H]
InChIInChI=1S/C54H56N2O/c1-37-29-46(38-19-13-10-14-20-38)51(47(30-37)39-21-15-11-16-22-39)56(43-27-25-40(26-28-43)52(2,3)4)45-32-41(53(5,6)7)31-44(33-45)55(42-23-17-12-18-24-42)49-36-57-50-35-54(8,9)34-48(49)50/h10-33,36H,34-35H2,1-9H3/i12D,17D,18D,23D,24D
InChIKeyAVHZMXWDBJCBFE-GGDSPRPQSA-N
XLogP15.58
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.09
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine with MolForge

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Related Compounds

1-N,3-N-bis[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 169282157
1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)benzene-1,3-diamine
CID 171423457
1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]benzene-1,3-diamine
CID 171423598
1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 166497789
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915
1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 170245382
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
CID 176815118
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-5-propan-2-yl-3-N-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzofuran-3-yl)benzene-1,3-diamine
CID 167384249
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
2,3,4,5,6-pentadeuterio-N,N-bis(4-phenylphenyl)aniline
CID 89183809

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine (CID 164708465) is 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine is [2H]c1c([2H])c([2H])c(N(c2cc(N(c3ccc(C(C)(C)C)cc3)c3c(-c4ccccc4)cc(C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c2coc3c2CC(C)(C)C3)c([2H])c1[2H].
What is the InChIKey of 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine?
The InChIKey is AVHZMXWDBJCBFE-GGDSPRPQSA-N. The full InChI is InChI=1S/C54H56N2O/c1-37-29-46(38-19-13-10-14-20-38)51(47(30-37)39-21-15-11-16-22-39)56(43-27-25-40(26-28-43)52(2,3)4)45-32-41(53(5,6)7)31-44(33-45)55(42-23-17-12-18-24-42)49-36-57-50-35-54(8,9)34-48(49)50/h10-33,36H,34-35H2,1-9H3/i12D,17D,18D,23D,24D.
What are the key properties of 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine?
5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine has a molecular weight of 754.09 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine is sourced from PubChem (CID 164708465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).