5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine

C24H24N6 — CID 67410008

IUPAC5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2cccc(-c3cc(N)cc(N)c3)c2-c2cc(N)cc(N)c2)c1
InChIInChI=1S/C24H24N6/c25-16-4-13(5-17(26)10-16)22-2-1-3-23(14-6-18(27)11-19(28)7-14)24(22)15-8-20(29)12-21(30)9-15/h1-12H,25-30H2
InChIKeyCLMCBAHAKWATHO-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.18
Rot. Bonds3

About 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine

5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine (PubChem CID 67410008) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine
PubChem CID67410008
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2cccc(-c3cc(N)cc(N)c3)c2-c2cc(N)cc(N)c2)c1
InChIInChI=1S/C24H24N6/c25-16-4-13(5-17(26)10-16)22-2-1-3-23(14-6-18(27)11-19(28)7-14)24(22)15-8-20(29)12-21(30)9-15/h1-12H,25-30H2
InChIKeyCLMCBAHAKWATHO-UHFFFAOYSA-N
XLogP4.18
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaen-4-amine
CID 172543836
3-[2,3-bis(3-aminophenyl)phenyl]phenol
CID 139931818
4-[3-(4-aminophenyl)-2-(4-hydroxyphenyl)phenyl]phenol
CID 139931809
[2-(3-amino-5-chlorophenyl)phenyl]methanol
CID 89253488
3,4,5-triphenylaniline
CID 123249258
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
benzene-1,3-diamine
CID 7935
3-(9,9-dimethylfluoren-4-yl)-5-fluoroaniline
CID 90264164
3-fluoro-5-(2-fluorophenyl)aniline
CID 46312188
3-(2,3-dichlorophenyl)-5-methylaniline
CID 107579462
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine (CID 67410008) is 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine is Nc1cc(N)cc(-c2cccc(-c3cc(N)cc(N)c3)c2-c2cc(N)cc(N)c2)c1.
What is the InChIKey of 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine?
The InChIKey is CLMCBAHAKWATHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c25-16-4-13(5-17(26)10-16)22-2-1-3-23(14-6-18(27)11-19(28)7-14)24(22)15-8-20(29)12-21(30)9-15/h1-12H,25-30H2.
What are the key properties of 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine?
5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine has a molecular weight of 396.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-bis(3,5-diaminophenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 67410008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).