2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum

C34H34N5OPt- — CID 153280193

IUPAC2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2ncnc(-c3[c-]c(N(c4ccccc4)c4ccccn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C34H34N5O.Pt/c1-33(2,3)24-20-27(30(40)28(21-24)34(4,5)6)32-37-22-36-31(38-32)23-13-12-16-26(19-23)39(25-14-8-7-9-15-25)29-17-10-11-18-35-29;/h7-18,20-22,40H,1-6H3;/q-1;
InChIKeyRCUBPPWOMMTOQG-UHFFFAOYSA-N
MW723.76 g/mol
LogP8.17
Rot. Bonds5

About 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum

2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum (PubChem CID 153280193) has the molecular formula C34H34N5OPt- and a molecular weight of 723.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
PubChem CID153280193
Molecular FormulaC34H34N5OPt-
Molecular Weight723.76 g/mol
Exact Mass723.24
IUPAC Name2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2ncnc(-c3[c-]c(N(c4ccccc4)c4ccccn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C34H34N5O.Pt/c1-33(2,3)24-20-27(30(40)28(21-24)34(4,5)6)32-37-22-36-31(38-32)23-13-12-16-26(19-23)39(25-14-8-7-9-15-25)29-17-10-11-18-35-29;/h7-18,20-22,40H,1-6H3;/q-1;
InChIKeyRCUBPPWOMMTOQG-UHFFFAOYSA-N
XLogP8.17
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.76
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum (CID 153280193) is 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2ncnc(-c3[c-]c(N(c4ccccc4)c4ccccn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The InChIKey is RCUBPPWOMMTOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N5O.Pt/c1-33(2,3)24-20-27(30(40)28(21-24)34(4,5)6)32-37-22-36-31(38-32)23-13-12-16-26(19-23)39(25-14-8-7-9-15-25)29-17-10-11-18-35-29;/h7-18,20-22,40H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum has a molecular weight of 723.76 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum is sourced from PubChem (CID 153280193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).