CID 155616496

C43H34N4OPt-2 — CID 155616496

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C43H34N4O.Pt/c1-42(2,3)28-22-23-44-40(24-28)47-36-16-10-9-14-32(36)33-20-18-30(25-38(33)47)48-31-19-21-34-39(26-31)46-27-45(29-12-7-6-8-13-29)37-17-11-15-35(41(37)46)43(34,4)5;/h6-24H,1-5H3;/q-2;
InChIKeyHMEAZOUAGXIINO-UHFFFAOYSA-N
MW817.85 g/mol
LogP9.53
Rot. Bonds4

About CID 155616496

CID 155616496 (PubChem CID 155616496) has the molecular formula C43H34N4OPt-2 and a molecular weight of 817.85 g/mol.

Molecular Properties

Compound NameCID 155616496
PubChem CID155616496
Molecular FormulaC43H34N4OPt-2
Molecular Weight817.85 g/mol
Exact Mass817.24
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C43H34N4O.Pt/c1-42(2,3)28-22-23-44-40(24-28)47-36-16-10-9-14-32(36)33-20-18-30(25-38(33)47)48-31-19-21-34-39(26-31)46-27-45(29-12-7-6-8-13-29)37-17-11-15-35(41(37)46)43(34,4)5;/h6-24H,1-5H3;/q-2;
InChIKeyHMEAZOUAGXIINO-UHFFFAOYSA-N
XLogP9.53
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.85
LogP ≤ 59.53
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

CID 165374962
CID 165374962
CID 164778969
CID 164778969
CID 164729178
CID 164729178
2-[3-[3-(3-tert-butylphenyl)-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 170517399
CID 165374860
CID 165374860
CID 164734283
CID 164734283
CID 165375108
CID 165375108
CID 167345577
CID 167345577
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-7-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765856
9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162465505
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765807
7-(2-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 167345528

Frequently Asked Questions

What is the IUPAC name of CID 155616496?
The IUPAC name of CID 155616496 (CID 155616496) is not available.
What is the SMILES notation for CID 155616496?
The canonical SMILES for CID 155616496 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 155616496?
The InChIKey is HMEAZOUAGXIINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O.Pt/c1-42(2,3)28-22-23-44-40(24-28)47-36-16-10-9-14-32(36)33-20-18-30(25-38(33)47)48-31-19-21-34-39(26-31)46-27-45(29-12-7-6-8-13-29)37-17-11-15-35(41(37)46)43(34,4)5;/h6-24H,1-5H3;/q-2;.
What are the key properties of CID 155616496?
CID 155616496 has a molecular weight of 817.85 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616496 is sourced from PubChem (CID 155616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).