CID 171576210

C52H42N5OPt-3 — CID 171576210

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5C=CN(C(C)(C)C)[CH-]5)ccc4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt]
InChIInChI=1S/C52H42N5O.Pt/c1-51(2,3)33-25-26-53-47(29-33)56-44-23-24-45-48(39-17-8-7-15-37(39)40-18-12-19-41-38-16-9-10-20-43(38)57(45)50(40)41)49(44)42-22-21-36(31-46(42)56)58-35-14-11-13-34(30-35)54-27-28-55(32-54)52(4,5)6;/h7-29,32H,1-6H3;/q-3;
InChIKeyUQLRANQCQDBNAY-UHFFFAOYSA-N
MW948.02 g/mol
LogP13.12
Rot. Bonds4

About CID 171576210

CID 171576210 (PubChem CID 171576210) has the molecular formula C52H42N5OPt-3 and a molecular weight of 948.02 g/mol.

Molecular Properties

Compound NameCID 171576210
PubChem CID171576210
Molecular FormulaC52H42N5OPt-3
Molecular Weight948.02 g/mol
Exact Mass947.31
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5C=CN(C(C)(C)C)[CH-]5)ccc4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt]
InChIInChI=1S/C52H42N5O.Pt/c1-51(2,3)33-25-26-53-47(29-33)56-44-23-24-45-48(39-17-8-7-15-37(39)40-18-12-19-41-38-16-9-10-20-43(38)57(45)50(40)41)49(44)42-22-21-36(31-46(42)56)58-35-14-11-13-34(30-35)54-27-28-55(32-54)52(4,5)6;/h7-29,32H,1-6H3;/q-3;
InChIKeyUQLRANQCQDBNAY-UHFFFAOYSA-N
XLogP13.12
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.02
LogP ≤ 513.12
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 171576285
CID 171576285
CID 171576349
CID 171576349
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155652326
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3-methylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651699
3-[3-(3-tert-butyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-12-phenyl-4H-indolo[3,2-c]carbazol-4-ide;platinum
CID 176782047
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,3,4,5-tetramethyl-6-phenylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651671
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3H-imidazo[1,5-a]pyridin-3-id-2-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 153428436
CID 177075536
CID 177075536
CID 171576301
CID 171576301
CID 171576360
CID 171576360
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-(2,4,5-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651636
2-[3-[5-tert-butyl-3-(4-tert-butyl-2-methylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652428

Frequently Asked Questions

What is the IUPAC name of CID 171576210?
The IUPAC name of CID 171576210 (CID 171576210) is not available.
What is the SMILES notation for CID 171576210?
The canonical SMILES for CID 171576210 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5C=CN(C(C)(C)C)[CH-]5)ccc4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt].
What is the InChIKey of CID 171576210?
The InChIKey is UQLRANQCQDBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N5O.Pt/c1-51(2,3)33-25-26-53-47(29-33)56-44-23-24-45-48(39-17-8-7-15-37(39)40-18-12-19-41-38-16-9-10-20-43(38)57(45)50(40)41)49(44)42-22-21-36(31-46(42)56)58-35-14-11-13-34(30-35)54-27-28-55(32-54)52(4,5)6;/h7-29,32H,1-6H3;/q-3;.
What are the key properties of CID 171576210?
CID 171576210 has a molecular weight of 948.02 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171576210 is sourced from PubChem (CID 171576210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).