3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine

C50H36ClN3O — CID 146643061

IUPAC3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1cccc(-c2ccccc2)c1)c1coc2ccccc12
InChIInChI=1S/C50H36ClN3O/c51-50-46(53(41-25-11-4-12-26-41)44-29-16-28-43(35-44)52(39-21-7-2-8-22-39)40-23-9-3-10-24-40)31-17-32-47(50)54(48-36-55-49-33-14-13-30-45(48)49)42-27-15-20-38(34-42)37-18-5-1-6-19-37/h1-36H
InChIKeyAGDHKCOTZXPOFO-UHFFFAOYSA-N
MW730.31 g/mol
LogP15.16
Rot. Bonds10

About 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine

3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine (PubChem CID 146643061) has the molecular formula C50H36ClN3O and a molecular weight of 730.31 g/mol. Its IUPAC name is 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
PubChem CID146643061
Molecular FormulaC50H36ClN3O
Molecular Weight730.31 g/mol
Exact Mass729.25
IUPAC Name3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1cccc(-c2ccccc2)c1)c1coc2ccccc12
InChIInChI=1S/C50H36ClN3O/c51-50-46(53(41-25-11-4-12-26-41)44-29-16-28-43(35-44)52(39-21-7-2-8-22-39)40-23-9-3-10-24-40)31-17-32-47(50)54(48-36-55-49-33-14-13-30-45(48)49)42-27-15-20-38(34-42)37-18-5-1-6-19-37/h1-36H
InChIKeyAGDHKCOTZXPOFO-UHFFFAOYSA-N
XLogP15.16
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.31
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-[N-dibenzofuran-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167086573
1-N,3-N-bis(1-benzofuran-3-yl)-5-tert-butyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 146642264
2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N,3-N-bis(3-phenylphenyl)benzene-1,3-diamine;3-N-(2,3-dichlorophenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;methane;3-phenyl-N-(3-phenylphenyl)aniline
CID 163574767
N-[3-[3-(N-dibenzofuran-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 167086811
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918
N-[4-[4-[4-[4-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-(3-phenylphenyl)anilino]phenyl]-N-(3-phenylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438558
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170400196

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine (CID 146643061) is 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine is Clc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1cccc(-c2ccccc2)c1)c1coc2ccccc12.
What is the InChIKey of 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The InChIKey is AGDHKCOTZXPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36ClN3O/c51-50-46(53(41-25-11-4-12-26-41)44-29-16-28-43(35-44)52(39-21-7-2-8-22-39)40-23-9-3-10-24-40)31-17-32-47(50)54(48-36-55-49-33-14-13-30-45(48)49)42-27-15-20-38(34-42)37-18-5-1-6-19-37/h1-36H.
What are the key properties of 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine?
3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine has a molecular weight of 730.31 g/mol, XLogP of 15.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 146643061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).