CID 170934624

C56H57N3O2Pt — CID 170934624

IUPAC—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@@H]4c5cc(C)c(C)c(C)c5-c5c(cc(C)c(C)c5C)[C@]4(C)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C56H57N3O2.Pt/c1-28(2)36-22-37(53-58-51-42-19-29(3)32(6)34(8)48(42)49-35(9)33(7)30(4)20-44(49)56(51,15)61-53)24-39(23-36)60-47-27-46-43(21-31(47)5)55(13,14)45-26-38(54(10,11)12)25-41-40-17-16-18-57-52(40)59(46)50(41)45;/h16-23,25-26,28,51H,1-15H3;/q-2;+2/t51-,56+;/m1./s1
InChIKeyAGESCZJSLVNDSE-HOZKGGIPSA-N
MW999.17 g/mol
LogP14.20
Rot. Bonds4

About CID 170934624

CID 170934624 (PubChem CID 170934624) has the molecular formula C56H57N3O2Pt and a molecular weight of 999.17 g/mol.

Molecular Properties

Compound NameCID 170934624
PubChem CID170934624
Molecular FormulaC56H57N3O2Pt
Molecular Weight999.17 g/mol
Exact Mass998.41
IUPAC Name—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@@H]4c5cc(C)c(C)c(C)c5-c5c(cc(C)c(C)c5C)[C@]4(C)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C56H57N3O2.Pt/c1-28(2)36-22-37(53-58-51-42-19-29(3)32(6)34(8)48(42)49-35(9)33(7)30(4)20-44(49)56(51,15)61-53)24-39(23-36)60-47-27-46-43(21-31(47)5)55(13,14)45-26-38(54(10,11)12)25-41-40-17-16-18-57-52(40)59(46)50(41)45;/h16-23,25-26,28,51H,1-15H3;/q-2;+2/t51-,56+;/m1./s1
InChIKeyAGESCZJSLVNDSE-HOZKGGIPSA-N
XLogP14.20
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.17
LogP ≤ 514.20
H-Bond Donors ≤ 50
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 CID 170934624?
The IUPAC name of CID 170934624 (CID 170934624) is not available.
What is the SMILES notation for CID 170934624?
The canonical SMILES for CID 170934624 is Cc1cc2c([c-]c1Oc1[c-]c(C3=N[C@@H]4c5cc(C)c(C)c(C)c5-c5c(cc(C)c(C)c5C)[C@]4(C)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2].
What is the InChIKey of CID 170934624?
The InChIKey is AGESCZJSLVNDSE-HOZKGGIPSA-N. The full InChI is InChI=1S/C56H57N3O2.Pt/c1-28(2)36-22-37(53-58-51-42-19-29(3)32(6)34(8)48(42)49-35(9)33(7)30(4)20-44(49)56(51,15)61-53)24-39(23-36)60-47-27-46-43(21-31(47)5)55(13,14)45-26-38(54(10,11)12)25-41-40-17-16-18-57-52(40)59(46)50(41)45;/h16-23,25-26,28,51H,1-15H3;/q-2;+2/t51-,56+;/m1./s1.
What are the key properties of CID 170934624?
CID 170934624 has a molecular weight of 999.17 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170934624 is sourced from PubChem (CID 170934624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).