2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine

C66H46Cl3N3O4 — CID 166974470

IUPAC2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESClc1c(Oc2ccccc2)cc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cc(Oc4ccccc4)c(Cl)c(Oc4ccccc4)c3)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C66H46Cl3N3O4/c67-64-58(71(49-29-13-3-14-30-49)52-43-60(73-54-33-17-5-18-34-54)65(68)61(44-52)74-55-35-19-6-20-36-55)41-51(70(47-25-9-1-10-26-47)48-27-11-2-12-28-48)42-59(64)72(50-31-15-4-16-32-50)53-45-62(75-56-37-21-7-22-38-56)66(69)63(46-53)76-57-39-23-8-24-40-57/h1-46H
InChIKeyBOXIECXBLLNLRJ-UHFFFAOYSA-N
MW1051.47 g/mol
LogP21.23
Rot. Bonds17

About 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine

2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine (PubChem CID 166974470) has the molecular formula C66H46Cl3N3O4 and a molecular weight of 1051.47 g/mol. Its IUPAC name is 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
PubChem CID166974470
Molecular FormulaC66H46Cl3N3O4
Molecular Weight1051.47 g/mol
Exact Mass1049.26
IUPAC Name2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESClc1c(Oc2ccccc2)cc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cc(Oc4ccccc4)c(Cl)c(Oc4ccccc4)c3)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C66H46Cl3N3O4/c67-64-58(71(49-29-13-3-14-30-49)52-43-60(73-54-33-17-5-18-34-54)65(68)61(44-52)74-55-35-19-6-20-36-55)41-51(70(47-25-9-1-10-26-47)48-27-11-2-12-28-48)42-59(64)72(50-31-15-4-16-32-50)53-45-62(75-56-37-21-7-22-38-56)66(69)63(46-53)76-57-39-23-8-24-40-57/h1-46H
InChIKeyBOXIECXBLLNLRJ-UHFFFAOYSA-N
XLogP21.23
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.47
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N,N-diphenyl-3-[3-(N-phenylanilino)phenoxy]aniline
CID 118220078
2,5-dichloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 155431854
3,5-diphenoxy-N,N-diphenylaniline
CID 158962448
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
4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine
CID 171449040
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821
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-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171467085
1,2,3,4-tetrachloro-5-phenoxybenzene
CID 23274708
2-chloro-1-N,3-N-bis(3-chlorophenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 134305211
N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine
CID 142722014
azane;N,N-diphenylaniline;methane
CID 174725062

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The IUPAC name of 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine (CID 166974470) is 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The canonical SMILES for 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine is Clc1c(Oc2ccccc2)cc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cc(Oc4ccccc4)c(Cl)c(Oc4ccccc4)c3)c2Cl)cc1Oc1ccccc1.
What is the InChIKey of 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The InChIKey is BOXIECXBLLNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46Cl3N3O4/c67-64-58(71(49-29-13-3-14-30-49)52-43-60(73-54-33-17-5-18-34-54)65(68)61(44-52)74-55-35-19-6-20-36-55)41-51(70(47-25-9-1-10-26-47)48-27-11-2-12-28-48)42-59(64)72(50-31-15-4-16-32-50)53-45-62(75-56-37-21-7-22-38-56)66(69)63(46-53)76-57-39-23-8-24-40-57/h1-46H.
What are the key properties of 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine has a molecular weight of 1051.47 g/mol, XLogP of 21.23, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 166974470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).