3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine

C52H46N4O2 — CID 18996828

IUPAC3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(Oc3ccc(-c4ccc(Oc5cccc(Nc6ccc(C)cc6)c5Nc5ccc(C)cc5)cc4)cc3)c2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C52H46N4O2/c1-35-11-23-41(24-12-35)53-47-7-5-9-49(51(47)55-43-27-15-37(3)16-28-43)57-45-31-19-39(20-32-45)40-21-33-46(34-22-40)58-50-10-6-8-48(54-42-25-13-36(2)14-26-42)52(50)56-44-29-17-38(4)18-30-44/h5-34,53-56H,1-4H3
InChIKeyIUHIAVLNLQPFCA-UHFFFAOYSA-N
MW758.97 g/mol
LogP15.15
Rot. Bonds13

About 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine

3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine (PubChem CID 18996828) has the molecular formula C52H46N4O2 and a molecular weight of 758.97 g/mol. Its IUPAC name is 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine
PubChem CID18996828
Molecular FormulaC52H46N4O2
Molecular Weight758.97 g/mol
Exact Mass758.36
IUPAC Name3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(Oc3ccc(-c4ccc(Oc5cccc(Nc6ccc(C)cc6)c5Nc5ccc(C)cc5)cc4)cc3)c2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C52H46N4O2/c1-35-11-23-41(24-12-35)53-47-7-5-9-49(51(47)55-43-27-15-37(3)16-28-43)57-45-31-19-39(20-32-45)40-21-33-46(34-22-40)58-50-10-6-8-48(54-42-25-13-36(2)14-26-42)52(50)56-44-29-17-38(4)18-30-44/h5-34,53-56H,1-4H3
InChIKeyIUHIAVLNLQPFCA-UHFFFAOYSA-N
XLogP15.15
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 515.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 54544956
4-methyl-N-[4-[4-(4-methylanilino)phenoxy]phenyl]aniline
CID 101414938
1,5-bis(4-methylphenoxy)naphthalene;methane
CID 159940982
bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate
CID 18996638
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305
2,5-dimethoxy-N-(4-methylphenyl)aniline
CID 171920056
4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine
CID 54565437
[4-(3-methylphenoxy)phenyl]hydrazine
CID 69023705
1,2-bis(4-phenylphenoxy)benzene
CID 23083743
1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
CID 139705769
1-(4-methylphenoxy)-9H-carbazole
CID 141175510
N-[(3-methylphenyl)methyl]-2-[4-[(3-methylphenyl)methylamino]phenoxy]aniline
CID 20555519

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine (CID 18996828) is 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine is Cc1ccc(Nc2cccc(Oc3ccc(-c4ccc(Oc5cccc(Nc6ccc(C)cc6)c5Nc5ccc(C)cc5)cc4)cc3)c2Nc2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine?
The InChIKey is IUHIAVLNLQPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O2/c1-35-11-23-41(24-12-35)53-47-7-5-9-49(51(47)55-43-27-15-37(3)16-28-43)57-45-31-19-39(20-32-45)40-21-33-46(34-22-40)58-50-10-6-8-48(54-42-25-13-36(2)14-26-42)52(50)56-44-29-17-38(4)18-30-44/h5-34,53-56H,1-4H3.
What are the key properties of 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine?
3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine has a molecular weight of 758.97 g/mol, XLogP of 15.15, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 18996828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).