CID 168782278

C58H40N4OPt-2 — CID 168782278

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-9-22-46(52)47-31-30-42(36-54(47)62)63-41-19-13-18-40(35-41)60-37-61-51-27-11-10-23-50(51)56-43(38-16-5-4-6-17-38)24-14-25-48(56)44-20-7-8-21-45(44)49-26-15-29-53(60)57(49)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;
InChIKeyNIKTYIQZFZFDQR-YBHQIQAZSA-N
MW1009.09 g/mol
LogP13.87
Rot. Bonds5

About CID 168782278

CID 168782278 (PubChem CID 168782278) has the molecular formula C58H40N4OPt-2 and a molecular weight of 1009.09 g/mol.

Molecular Properties

Compound NameCID 168782278
PubChem CID168782278
Molecular FormulaC58H40N4OPt-2
Molecular Weight1009.09 g/mol
Exact Mass1008.32
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-9-22-46(52)47-31-30-42(36-54(47)62)63-41-19-13-18-40(35-41)60-37-61-51-27-11-10-23-50(51)56-43(38-16-5-4-6-17-38)24-14-25-48(56)44-20-7-8-21-45(44)49-26-15-29-53(60)57(49)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;
InChIKeyNIKTYIQZFZFDQR-YBHQIQAZSA-N
XLogP13.87
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.09
LogP ≤ 513.87
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

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
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9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)tetraphenylen-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
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CID 171046530
CID 171047263
CID 171047263
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Frequently Asked Questions

What is the IUPAC name of CID 168782278?
The IUPAC name of CID 168782278 (CID 168782278) is not available.
What is the SMILES notation for CID 168782278?
The canonical SMILES for CID 168782278 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 168782278?
The InChIKey is NIKTYIQZFZFDQR-YBHQIQAZSA-N. The full InChI is InChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-9-22-46(52)47-31-30-42(36-54(47)62)63-41-19-13-18-40(35-41)60-37-61-51-27-11-10-23-50(51)56-43(38-16-5-4-6-17-38)24-14-25-48(56)44-20-7-8-21-45(44)49-26-15-29-53(60)57(49)61;/h4-34H,1-3H3;/q-2;/i4D,5D,6D,16D,17D;.
What are the key properties of CID 168782278?
CID 168782278 has a molecular weight of 1009.09 g/mol, XLogP of 13.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782278 is sourced from PubChem (CID 168782278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).