CID 169309447

C46H26N8OPt-2 — CID 169309447

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nc4ccccc4n3c3nc4ccccc4n23)cccc1-n1[c-][n+](-c2ccccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C46H26N8O.Pt/c1-2-13-30(14-3-1)34-17-4-7-20-38(34)51-29-50(41-23-10-11-24-42(41)51)31-15-12-16-32(27-31)55-33-25-26-37-43(28-33)54-45-48-36-19-6-9-22-40(36)52(45)44-47-35-18-5-8-21-39(35)53(44)46(54)49-37;/h1-26H;/q-2;
InChIKeyNJXMTAALYVUDSF-UHFFFAOYSA-N
MW901.85 g/mol
LogP9.17
Rot. Bonds5

About CID 169309447

CID 169309447 (PubChem CID 169309447) has the molecular formula C46H26N8OPt-2 and a molecular weight of 901.85 g/mol.

Molecular Properties

Compound NameCID 169309447
PubChem CID169309447
Molecular FormulaC46H26N8OPt-2
Molecular Weight901.85 g/mol
Exact Mass901.19
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nc4ccccc4n3c3nc4ccccc4n23)cccc1-n1[c-][n+](-c2ccccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C46H26N8O.Pt/c1-2-13-30(14-3-1)34-17-4-7-20-38(34)51-29-50(41-23-10-11-24-42(41)51)31-15-12-16-32(27-31)55-33-25-26-37-43(28-33)54-45-48-36-19-6-9-22-40(36)52(45)44-47-35-18-5-8-21-39(35)53(44)46(54)49-37;/h1-26H;/q-2;
InChIKeyNJXMTAALYVUDSF-UHFFFAOYSA-N
XLogP9.17
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.85
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(2,6-diphenylphenyl)-3-[3-[3-[6-(4-phenylphenyl)pyrimidin-4-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-ide;platinum
CID 154594807
9-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(1-phenylbenzimidazol-2-yl)-1H-carbazol-1-ide;2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(1-phenylimidazol-2-yl)-1H-carbazol-1-ide;platinum
CID 158649921
2-[6-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum(2+)
CID 168730623
6-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155657158
15-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-12-phenyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;platinum
CID 171747087
CID 169309414
CID 169309414
3-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-[1]benzofuro[2,3-c]pyridine;platinum
CID 162460833
4-carbazol-9-yl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171610474
3-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2-phenyl-[1,3,2]oxazaborolo[4,5-b]pyridine;platinum
CID 156623021
6-carbazol-9-yl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171610762
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-[3-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 176754198
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542

Frequently Asked Questions

What is the IUPAC name of CID 169309447?
The IUPAC name of CID 169309447 (CID 169309447) is not available.
What is the SMILES notation for CID 169309447?
The canonical SMILES for CID 169309447 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nc4ccccc4n3c3nc4ccccc4n23)cccc1-n1[c-][n+](-c2ccccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of CID 169309447?
The InChIKey is NJXMTAALYVUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8O.Pt/c1-2-13-30(14-3-1)34-17-4-7-20-38(34)51-29-50(41-23-10-11-24-42(41)51)31-15-12-16-32(27-31)55-33-25-26-37-43(28-33)54-45-48-36-19-6-9-22-40(36)52(45)44-47-35-18-5-8-21-39(35)53(44)46(54)49-37;/h1-26H;/q-2;.
What are the key properties of CID 169309447?
CID 169309447 has a molecular weight of 901.85 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309447 is sourced from PubChem (CID 169309447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).