1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine

C27H28ClN3 — CID 155134151

IUPAC1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
SMILESClc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Nc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31)
InChIKeyUPYSNVJRZKJCFC-UHFFFAOYSA-N
MW430.00 g/mol
LogP7.69
Rot. Bonds5

About 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine

1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine (PubChem CID 155134151) has the molecular formula C27H28ClN3 and a molecular weight of 430.00 g/mol. Its IUPAC name is 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
PubChem CID155134151
Molecular FormulaC27H28ClN3
Molecular Weight430.00 g/mol
Exact Mass429.20
IUPAC Name1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
SMILESClc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Nc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31)
InChIKeyUPYSNVJRZKJCFC-UHFFFAOYSA-N
XLogP7.69
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine (CID 155134151) is 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine is Clc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Nc1ccc(Nc2ccccn2)cc1.
What is the InChIKey of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The InChIKey is UPYSNVJRZKJCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31).
What are the key properties of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine has a molecular weight of 430.00 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 155134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).