1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine

C54H49ClN8 — CID 70283302

IUPAC1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESNC(CNc1ccc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1.NC(CNc1ccc(-c2ccc3ccccc3c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C29H26N4.C25H23ClN4/c30-26(18-21-6-2-1-3-7-21)20-32-28-13-12-27(29(33-28)23-14-16-31-17-15-23)25-11-10-22-8-4-5-9-24(22)19-25;26-21-8-6-19(7-9-21)23-10-11-24(30-25(23)20-12-14-28-15-13-20)29-17-22(27)16-18-4-2-1-3-5-18/h1-17,19,26H,18,20,30H2,(H,32,33);1-15,22H,16-17,27H2,(H,29,30)
InChIKeyZNQIPNHHQOIHJE-UHFFFAOYSA-N
MW845.50 g/mol
LogP11.39
Rot. Bonds14

About 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine

1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine (PubChem CID 70283302) has the molecular formula C54H49ClN8 and a molecular weight of 845.50 g/mol. Its IUPAC name is 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
PubChem CID70283302
Molecular FormulaC54H49ClN8
Molecular Weight845.50 g/mol
Exact Mass844.38
IUPAC Name1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESNC(CNc1ccc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1.NC(CNc1ccc(-c2ccc3ccccc3c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C29H26N4.C25H23ClN4/c30-26(18-21-6-2-1-3-7-21)20-32-28-13-12-27(29(33-28)23-14-16-31-17-15-23)25-11-10-22-8-4-5-9-24(22)19-25;26-21-8-6-19(7-9-21)23-10-11-24(30-25(23)20-12-14-28-15-13-20)29-17-22(27)16-18-4-2-1-3-5-18/h1-17,19,26H,18,20,30H2,(H,32,33);1-15,22H,16-17,27H2,(H,29,30)
InChIKeyZNQIPNHHQOIHJE-UHFFFAOYSA-N
XLogP11.39
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.50
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine (CID 70283302) is 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine is NC(CNc1ccc(-c2ccc(Cl)cc2)c(-c2ccncc2)n1)Cc1ccccc1.NC(CNc1ccc(-c2ccc3ccccc3c2)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The InChIKey is ZNQIPNHHQOIHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4.C25H23ClN4/c30-26(18-21-6-2-1-3-7-21)20-32-28-13-12-27(29(33-28)23-14-16-31-17-15-23)25-11-10-22-8-4-5-9-24(22)19-25;26-21-8-6-19(7-9-21)23-10-11-24(30-25(23)20-12-14-28-15-13-20)29-17-22(27)16-18-4-2-1-3-5-18/h1-17,19,26H,18,20,30H2,(H,32,33);1-15,22H,16-17,27H2,(H,29,30).
What are the key properties of 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine has a molecular weight of 845.50 g/mol, XLogP of 11.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 70283302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).