CID 168743487

C57H40GeN4OPt-2 — CID 168743487

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc([Ge](C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C57H40GeN4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;
InChIKeyJQFJBDALWHXLPU-YBHQIQAZSA-N
MW1069.69 g/mol
LogP13.12
Rot. Bonds6

About CID 168743487

CID 168743487 (PubChem CID 168743487) has the molecular formula C57H40GeN4OPt-2 and a molecular weight of 1069.69 g/mol.

Molecular Properties

Compound NameCID 168743487
PubChem CID168743487
Molecular FormulaC57H40GeN4OPt-2
Molecular Weight1069.69 g/mol
Exact Mass1070.24
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc([Ge](C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C57H40GeN4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;
InChIKeyJQFJBDALWHXLPU-YBHQIQAZSA-N
XLogP13.12
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.69
LogP ≤ 513.12
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

[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]-triphenylgermane;platinum
CID 170521614
CID 169019221
CID 169019221
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-chloro-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177119285
CID 168782383
CID 168782383
CID 164734067
CID 164734067
CID 171046530
CID 171046530
CID 171047665
CID 171047665
CID 168782278
CID 168782278
[4-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]phenyl]-trimethylgermane;platinum
CID 168743642
CID 171047729
CID 171047729
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
9-[4-(azetidin-1-yl)-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166053020

Frequently Asked Questions

What is the IUPAC name of CID 168743487?
The IUPAC name of CID 168743487 (CID 168743487) is not available.
What is the SMILES notation for CID 168743487?
The canonical SMILES for CID 168743487 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc([Ge](C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 168743487?
The InChIKey is JQFJBDALWHXLPU-YBHQIQAZSA-N. The full InChI is InChI=1S/C57H40GeN4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;.
What are the key properties of CID 168743487?
CID 168743487 has a molecular weight of 1069.69 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168743487 is sourced from PubChem (CID 168743487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).