4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline

C28H20Cl2N2 — CID 157458138

IUPAC4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline
SMILESNc1ccc(C2(c3ccc(N)c(Cl)c3)Cc3cccc4ccc5cccc2c5c34)cc1Cl
InChIInChI=1S/C28H20Cl2N2/c29-22-13-19(9-11-24(22)31)28(20-10-12-25(32)23(30)14-20)15-18-5-1-3-16-7-8-17-4-2-6-21(28)27(17)26(16)18/h1-14H,15,31-32H2
InChIKeyBTPJDYRCMWONMY-UHFFFAOYSA-N
MW455.39 g/mol
LogP7.35
Rot. Bonds2

About 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline

4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline (PubChem CID 157458138) has the molecular formula C28H20Cl2N2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline.

Molecular Properties

Compound Name4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline
PubChem CID157458138
Molecular FormulaC28H20Cl2N2
Molecular Weight455.39 g/mol
Exact Mass454.10
IUPAC Name4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline
SMILESNc1ccc(C2(c3ccc(N)c(Cl)c3)Cc3cccc4ccc5cccc2c5c34)cc1Cl
InChIInChI=1S/C28H20Cl2N2/c29-22-13-19(9-11-24(22)31)28(20-10-12-25(32)23(30)14-20)15-18-5-1-3-16-7-8-17-4-2-6-21(28)27(17)26(16)18/h1-14H,15,31-32H2
InChIKeyBTPJDYRCMWONMY-UHFFFAOYSA-N
XLogP7.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline?
The IUPAC name of 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline (CID 157458138) is 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline.
What is the SMILES notation for 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline?
The canonical SMILES for 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline is Nc1ccc(C2(c3ccc(N)c(Cl)c3)Cc3cccc4ccc5cccc2c5c34)cc1Cl.
What is the InChIKey of 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline?
The InChIKey is BTPJDYRCMWONMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2/c29-22-13-19(9-11-24(22)31)28(20-10-12-25(32)23(30)14-20)15-18-5-1-3-16-7-8-17-4-2-6-21(28)27(17)26(16)18/h1-14H,15,31-32H2.
What are the key properties of 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline?
4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline has a molecular weight of 455.39 g/mol, XLogP of 7.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline is sourced from PubChem (CID 157458138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).