CID 168857680

C45H31N4O2Pt-3 — CID 168857680

IUPAC—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C45H31N4O2.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;
InChIKeyRMFUHWVBPGXYMX-UHFFFAOYSA-N
MW854.85 g/mol
LogP12.00
Rot. Bonds6

About CID 168857680

CID 168857680 (PubChem CID 168857680) has the molecular formula C45H31N4O2Pt-3 and a molecular weight of 854.85 g/mol.

Molecular Properties

Compound NameCID 168857680
PubChem CID168857680
Molecular FormulaC45H31N4O2Pt-3
Molecular Weight854.85 g/mol
Exact Mass854.21
IUPAC Name—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C45H31N4O2.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;
InChIKeyRMFUHWVBPGXYMX-UHFFFAOYSA-N
XLogP12.00
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 168857524
CID 168857524
palladium;5-phenyl-2-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-10-(4-propan-2-yl-2-pyridinyl)-1H-indolo[3,2-b]indol-1-ide
CID 169031457
CID 168857771
CID 168857771
CID 168857722
CID 168857722
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857453
platinum;triphenyl-[2-[2-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]silane
CID 177105195
2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164704735
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783278
CID 168857737
CID 168857737
CID 168857476
CID 168857476
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162447516

Frequently Asked Questions

What is the IUPAC name of CID 168857680?
The IUPAC name of CID 168857680 (CID 168857680) is not available.
What is the SMILES notation for CID 168857680?
The canonical SMILES for CID 168857680 is CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt].
What is the InChIKey of CID 168857680?
The InChIKey is RMFUHWVBPGXYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N4O2.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;.
What are the key properties of CID 168857680?
CID 168857680 has a molecular weight of 854.85 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168857680 is sourced from PubChem (CID 168857680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).