3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine

C59H63ClF2N2 — CID 162464031

IUPAC3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(F)cc3)cc(C(C)(C)C)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C59H63ClF2N2/c1-38-34-52(63(47-28-18-41(19-29-47)56(2,3)4)48-30-20-42(21-31-48)57(5,6)7)54(60)53(35-38)64(49-32-22-43(23-33-49)58(8,9)10)55-50(39-14-24-45(61)25-15-39)36-44(59(11,12)13)37-51(55)40-16-26-46(62)27-17-40/h14-37H,1-13H3
InChIKeyFWNZDNOVEQJZAZ-UHFFFAOYSA-N
MW873.62 g/mol
LogP18.39
Rot. Bonds8

About 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine

3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine (PubChem CID 162464031) has the molecular formula C59H63ClF2N2 and a molecular weight of 873.62 g/mol. Its IUPAC name is 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
PubChem CID162464031
Molecular FormulaC59H63ClF2N2
Molecular Weight873.62 g/mol
Exact Mass872.46
IUPAC Name3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(F)cc3)cc(C(C)(C)C)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C59H63ClF2N2/c1-38-34-52(63(47-28-18-41(19-29-47)56(2,3)4)48-30-20-42(21-31-48)57(5,6)7)54(60)53(35-38)64(49-32-22-43(23-33-49)58(8,9)10)55-50(39-14-24-45(61)25-15-39)36-44(59(11,12)13)37-51(55)40-16-26-46(62)27-17-40/h14-37H,1-13H3
InChIKeyFWNZDNOVEQJZAZ-UHFFFAOYSA-N
XLogP18.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.62
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine with MolForge

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Related Compounds

1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyridin-3-ylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464037
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
3-N-[2-(1-benzofuran-2-yl)-4-tert-butylphenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429935
3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine
CID 167171523
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593071

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine (CID 162464031) is 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(F)cc3)cc(C(C)(C)C)cc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?
The InChIKey is FWNZDNOVEQJZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63ClF2N2/c1-38-34-52(63(47-28-18-41(19-29-47)56(2,3)4)48-30-20-42(21-31-48)57(5,6)7)54(60)53(35-38)64(49-32-22-43(23-33-49)58(8,9)10)55-50(39-14-24-45(61)25-15-39)36-44(59(11,12)13)37-51(55)40-16-26-46(62)27-17-40/h14-37H,1-13H3.
What are the key properties of 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?
3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine has a molecular weight of 873.62 g/mol, XLogP of 18.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 162464031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).