1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine

C25H22N8 — CID 89251085

IUPAC1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine
SMILESNc1ccc(Nc2cc(Nc3ccc(N)cc3)c3cc(Nc4ncncn4)ccc3c2)cc1
InChIInChI=1S/C25H22N8/c26-17-2-7-19(8-3-17)31-22-11-16-1-6-21(33-25-29-14-28-15-30-25)12-23(16)24(13-22)32-20-9-4-18(27)5-10-20/h1-15,31-32H,26-27H2,(H,28,29,30,33)
InChIKeyOICGKROKKPCJIW-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.42
Rot. Bonds6

About 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine

1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine (PubChem CID 89251085) has the molecular formula C25H22N8 and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine
PubChem CID89251085
Molecular FormulaC25H22N8
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine
SMILESNc1ccc(Nc2cc(Nc3ccc(N)cc3)c3cc(Nc4ncncn4)ccc3c2)cc1
InChIInChI=1S/C25H22N8/c26-17-2-7-19(8-3-17)31-22-11-16-1-6-21(33-25-29-14-28-15-30-25)12-23(16)24(13-22)32-20-9-4-18(27)5-10-20/h1-15,31-32H,26-27H2,(H,28,29,30,33)
InChIKeyOICGKROKKPCJIW-UHFFFAOYSA-N
XLogP5.42
TPSA126.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine?
The IUPAC name of 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine (CID 89251085) is 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine.
What is the SMILES notation for 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine?
The canonical SMILES for 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine is Nc1ccc(Nc2cc(Nc3ccc(N)cc3)c3cc(Nc4ncncn4)ccc3c2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine?
The InChIKey is OICGKROKKPCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8/c26-17-2-7-19(8-3-17)31-22-11-16-1-6-21(33-25-29-14-28-15-30-25)12-23(16)24(13-22)32-20-9-4-18(27)5-10-20/h1-15,31-32H,26-27H2,(H,28,29,30,33).
What are the key properties of 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine?
1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine has a molecular weight of 434.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-aminophenyl)-7-N-(1,3,5-triazin-2-yl)naphthalene-1,3,7-triamine is sourced from PubChem (CID 89251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).