2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum

C49H43N4OPt- — CID 153280211

IUPAC2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(N(c4cc5ccccc5cn4)c4cccc5ccccc45)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C49H43N4O.Pt/c1-48(2,3)37-28-40(46(54)41(29-37)49(4,5)6)43-30-42(33-17-8-7-9-18-33)51-47(52-43)35-22-14-23-38(26-35)53(44-25-15-21-32-16-12-13-24-39(32)44)45-27-34-19-10-11-20-36(34)31-50-45;/h7-25,27-31,54H,1-6H3;/q-1;
InChIKeyPFJWVMMEILTUDR-UHFFFAOYSA-N
MW898.99 g/mol
LogP12.75
Rot. Bonds6

About 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum

2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum (PubChem CID 153280211) has the molecular formula C49H43N4OPt- and a molecular weight of 898.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum
PubChem CID153280211
Molecular FormulaC49H43N4OPt-
Molecular Weight898.99 g/mol
Exact Mass898.31
IUPAC Name2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(N(c4cc5ccccc5cn4)c4cccc5ccccc45)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C49H43N4O.Pt/c1-48(2,3)37-28-40(46(54)41(29-37)49(4,5)6)43-30-42(33-17-8-7-9-18-33)51-47(52-43)35-22-14-23-38(26-35)53(44-25-15-21-32-16-12-13-24-39(32)44)45-27-34-19-10-11-20-36(34)31-50-45;/h7-25,27-31,54H,1-6H3;/q-1;
InChIKeyPFJWVMMEILTUDR-UHFFFAOYSA-N
XLogP12.75
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.99
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum (CID 153280211) is 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(N(c4cc5ccccc5cn4)c4cccc5ccccc45)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum?
The InChIKey is PFJWVMMEILTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N4O.Pt/c1-48(2,3)37-28-40(46(54)41(29-37)49(4,5)6)43-30-42(33-17-8-7-9-18-33)51-47(52-43)35-22-14-23-38(26-35)53(44-25-15-21-32-16-12-13-24-39(32)44)45-27-34-19-10-11-20-36(34)31-50-45;/h7-25,27-31,54H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum?
2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum has a molecular weight of 898.99 g/mol, XLogP of 12.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum is sourced from PubChem (CID 153280211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).