CID 170935870

C51H41N3O2Pt — CID 170935870

IUPAC—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@H](C(c4ccccc4)c4ccccc4)C(C)(C)O3)cc(-c3ccccc3)c1)-n1c3ncccc3c3cccc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C51H41N3O2.Pt/c1-32-27-42-43(54-46-39(40-24-16-26-52-48(40)54)23-15-25-41(46)50(42,2)3)31-44(32)55-38-29-36(33-17-9-6-10-18-33)28-37(30-38)49-53-47(51(4,5)56-49)45(34-19-11-7-12-20-34)35-21-13-8-14-22-35;/h6-29,45,47H,1-5H3;/q-2;+2/t47-;/m1./s1
InChIKeyDJUYDEVHGQMKBF-QBGRQLKXSA-N
MW922.99 g/mol
LogP11.94
Rot. Bonds7

About CID 170935870

CID 170935870 (PubChem CID 170935870) has the molecular formula C51H41N3O2Pt and a molecular weight of 922.99 g/mol.

Molecular Properties

Compound NameCID 170935870
PubChem CID170935870
Molecular FormulaC51H41N3O2Pt
Molecular Weight922.99 g/mol
Exact Mass922.28
IUPAC Name—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@H](C(c4ccccc4)c4ccccc4)C(C)(C)O3)cc(-c3ccccc3)c1)-n1c3ncccc3c3cccc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C51H41N3O2.Pt/c1-32-27-42-43(54-46-39(40-24-16-26-52-48(40)54)23-15-25-41(46)50(42,2)3)31-44(32)55-38-29-36(33-17-9-6-10-18-33)28-37(30-38)49-53-47(51(4,5)56-49)45(34-19-11-7-12-20-34)35-21-13-8-14-22-35;/h6-29,45,47H,1-5H3;/q-2;+2/t47-;/m1./s1
InChIKeyDJUYDEVHGQMKBF-QBGRQLKXSA-N
XLogP11.94
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 511.94
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 170935870?
The IUPAC name of CID 170935870 (CID 170935870) is not available.
What is the SMILES notation for CID 170935870?
The canonical SMILES for CID 170935870 is Cc1cc2c([c-]c1Oc1[c-]c(C3=N[C@H](C(c4ccccc4)c4ccccc4)C(C)(C)O3)cc(-c3ccccc3)c1)-n1c3ncccc3c3cccc(c31)C2(C)C.[Pt+2].
What is the InChIKey of CID 170935870?
The InChIKey is DJUYDEVHGQMKBF-QBGRQLKXSA-N. The full InChI is InChI=1S/C51H41N3O2.Pt/c1-32-27-42-43(54-46-39(40-24-16-26-52-48(40)54)23-15-25-41(46)50(42,2)3)31-44(32)55-38-29-36(33-17-9-6-10-18-33)28-37(30-38)49-53-47(51(4,5)56-49)45(34-19-11-7-12-20-34)35-21-13-8-14-22-35;/h6-29,45,47H,1-5H3;/q-2;+2/t47-;/m1./s1.
What are the key properties of CID 170935870?
CID 170935870 has a molecular weight of 922.99 g/mol, XLogP of 11.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935870 is sourced from PubChem (CID 170935870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).