1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine

C46H54ClFN2 — CID 176826203

IUPAC1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C46H54ClFN2/c1-43(2,3)31-13-21-36(22-14-31)49(37-23-15-32(16-24-37)44(4,5)6)40-29-35(48)30-41(42(40)47)50(38-25-17-33(18-26-38)45(7,8)9)39-27-19-34(20-28-39)46(10,11)12/h13-30H,1-12H3
InChIKeyCCCPISWBXWKVGQ-UHFFFAOYSA-N
MW689.40 g/mol
LogP14.61
Rot. Bonds6

About 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine

1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine (PubChem CID 176826203) has the molecular formula C46H54ClFN2 and a molecular weight of 689.40 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
PubChem CID176826203
Molecular FormulaC46H54ClFN2
Molecular Weight689.40 g/mol
Exact Mass688.40
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C46H54ClFN2/c1-43(2,3)31-13-21-36(22-14-31)49(37-23-15-32(16-24-37)44(4,5)6)40-29-35(48)30-41(42(40)47)50(38-25-17-33(18-26-38)45(7,8)9)39-27-19-34(20-28-39)46(10,11)12/h13-30H,1-12H3
InChIKeyCCCPISWBXWKVGQ-UHFFFAOYSA-N
XLogP14.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.40
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464031
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
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
5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 155405687
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid
CID 171740661
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
2-chloro-1-N,1-N,3-N,3-N-tetrakis(4-fluorophenyl)benzene-1,3-diamine
CID 146319497

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine (CID 176826203) is 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine?
The InChIKey is CCCPISWBXWKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClFN2/c1-43(2,3)31-13-21-36(22-14-31)49(37-23-15-32(16-24-37)44(4,5)6)40-29-35(48)30-41(42(40)47)50(38-25-17-33(18-26-38)45(7,8)9)39-27-19-34(20-28-39)46(10,11)12/h13-30H,1-12H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine?
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine has a molecular weight of 689.40 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 176826203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).