CID 171047665

C66H48N4OPt-2 — CID 171047665

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C66H48N4O.Pt/c1-42-18-13-19-43(2)62(42)57-31-16-29-56-54-28-15-27-49(44-20-7-6-8-21-44)63(54)53-26-10-9-24-50(53)55-30-17-33-59-65(55)69(64(56)57)41-68(59)46-22-14-23-47(39-46)71-48-34-35-52-51-25-11-12-32-58(51)70(60(52)40-48)61-38-45(36-37-67-61)66(3,4)5;/h6-38H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,20D,21D;
InChIKeyWRPREVUPNREESQ-VWRIXGOLSA-N
MW1119.28 g/mol
LogP16.15
Rot. Bonds8

About CID 171047665

CID 171047665 (PubChem CID 171047665) has the molecular formula C66H48N4OPt-2 and a molecular weight of 1119.28 g/mol.

Molecular Properties

Compound NameCID 171047665
PubChem CID171047665
Molecular FormulaC66H48N4OPt-2
Molecular Weight1119.28 g/mol
Exact Mass1118.42
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C66H48N4O.Pt/c1-42-18-13-19-43(2)62(42)57-31-16-29-56-54-28-15-27-49(44-20-7-6-8-21-44)63(54)53-26-10-9-24-50(53)55-30-17-33-59-65(55)69(64(56)57)41-68(59)46-22-14-23-47(39-46)71-48-34-35-52-51-25-11-12-32-58(51)70(60(52)40-48)61-38-45(36-37-67-61)66(3,4)5;/h6-38H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,20D,21D;
InChIKeyWRPREVUPNREESQ-VWRIXGOLSA-N
XLogP16.15
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.28
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171046482
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
CID 168782278
CID 168782278
CID 171047633
CID 171047633
CID 169019221
CID 169019221
CID 171047263
CID 171047263
CID 171047289
CID 171047289
CID 171047675
CID 171047675
CID 171048025
CID 171048025

Frequently Asked Questions

What is the IUPAC name of CID 171047665?
The IUPAC name of CID 171047665 (CID 171047665) is not available.
What is the SMILES notation for CID 171047665?
The canonical SMILES for CID 171047665 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047665?
The InChIKey is WRPREVUPNREESQ-VWRIXGOLSA-N. The full InChI is InChI=1S/C66H48N4O.Pt/c1-42-18-13-19-43(2)62(42)57-31-16-29-56-54-28-15-27-49(44-20-7-6-8-21-44)63(54)53-26-10-9-24-50(53)55-30-17-33-59-65(55)69(64(56)57)41-68(59)46-22-14-23-47(39-46)71-48-34-35-52-51-25-11-12-32-58(51)70(60(52)40-48)61-38-45(36-37-67-61)66(3,4)5;/h6-38H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,20D,21D;.
What are the key properties of CID 171047665?
CID 171047665 has a molecular weight of 1119.28 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047665 is sourced from PubChem (CID 171047665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).