5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine

C26H22N4 — CID 88840642

IUPAC5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine
SMILESC#Cc1c(N)c(N)cc(-c2cc(N)c(N)cc2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H22N4/c1-2-18-25(17-11-7-4-8-12-17)21(15-24(29)26(18)30)20-14-23(28)22(27)13-19(20)16-9-5-3-6-10-16/h1,3-15H,27-30H2
InChIKeyYNMWHOJUCGNPJI-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.00
Rot. Bonds3

About 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine

5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine (PubChem CID 88840642) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine
PubChem CID88840642
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine
SMILESC#Cc1c(N)c(N)cc(-c2cc(N)c(N)cc2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H22N4/c1-2-18-25(17-11-7-4-8-12-17)21(15-24(29)26(18)30)20-14-23(28)22(27)13-19(20)16-9-5-3-6-10-16/h1,3-15H,27-30H2
InChIKeyYNMWHOJUCGNPJI-UHFFFAOYSA-N
XLogP5.00
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine?
The IUPAC name of 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine (CID 88840642) is 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine.
What is the SMILES notation for 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine?
The canonical SMILES for 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine is C#Cc1c(N)c(N)cc(-c2cc(N)c(N)cc2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine?
The InChIKey is YNMWHOJUCGNPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c1-2-18-25(17-11-7-4-8-12-17)21(15-24(29)26(18)30)20-14-23(28)22(27)13-19(20)16-9-5-3-6-10-16/h1,3-15H,27-30H2.
What are the key properties of 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine?
5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine has a molecular weight of 390.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine is sourced from PubChem (CID 88840642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).