CID 176843478

C66H50N5OPt-3 — CID 176843478

IUPAC—
SMILES[CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5N(C)c5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt]
InChIInChI=1S/C66H50N5O.Pt/c1-65(2,3)45-37-38-67-61(39-45)71-59-36-20-31-53-62(59)63-54(66(53)51-29-12-15-33-56(51)69(4)57-34-16-13-30-52(57)66)41-48(42-60(63)71)72-47-26-18-25-46(40-47)68-55-32-14-17-35-58(55)70(5)64-49(43-21-8-6-9-22-43)27-19-28-50(64)44-23-10-7-11-24-44;/h6-39,41,68H,5H2,1-4H3;/q-3;
InChIKeyXCHDTLONNPKINA-UHFFFAOYSA-N
MW1124.24 g/mol
LogP16.65
Rot. Bonds9

About CID 176843478

CID 176843478 (PubChem CID 176843478) has the molecular formula C66H50N5OPt-3 and a molecular weight of 1124.24 g/mol.

Molecular Properties

Compound NameCID 176843478
PubChem CID176843478
Molecular FormulaC66H50N5OPt-3
Molecular Weight1124.24 g/mol
Exact Mass1123.37
IUPAC Name—
SMILES[CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5N(C)c5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt]
InChIInChI=1S/C66H50N5O.Pt/c1-65(2,3)45-37-38-67-61(39-45)71-59-36-20-31-53-62(59)63-54(66(53)51-29-12-15-33-56(51)69(4)57-34-16-13-30-52(57)66)41-48(42-60(63)71)72-47-26-18-25-46(40-47)68-55-32-14-17-35-58(55)70(5)64-49(43-21-8-6-9-22-43)27-19-28-50(64)44-23-10-7-11-24-44;/h6-39,41,68H,5H2,1-4H3;/q-3;
InChIKeyXCHDTLONNPKINA-UHFFFAOYSA-N
XLogP16.65
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.24
LogP ≤ 516.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 176843824
CID 176843824
CID 176843757
CID 176843757
CID 176843749
CID 176843749
CID 176843712
CID 176843712
CID 176843545
CID 176843545
CID 176843474
CID 176843474
1-N-[3-[[6-(4-tert-butyl-2-pyridinyl)-14,14-diphenyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)-2-N-methylbenzene-1,2-diamine
CID 176843949
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
CID 176843825
CID 176843870
CID 176843870
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-7-(9-methylfluoren-9-yl)-1H-carbazol-1-ide;platinum
CID 172545706
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-7-(9-phenylfluoren-9-yl)-1H-carbazol-1-ide;platinum
CID 172545828
CID 176843916
CID 176843916

Frequently Asked Questions

What is the IUPAC name of CID 176843478?
The IUPAC name of CID 176843478 (CID 176843478) is not available.
What is the SMILES notation for CID 176843478?
The canonical SMILES for CID 176843478 is [CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5N(C)c5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt].
What is the InChIKey of CID 176843478?
The InChIKey is XCHDTLONNPKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N5O.Pt/c1-65(2,3)45-37-38-67-61(39-45)71-59-36-20-31-53-62(59)63-54(66(53)51-29-12-15-33-56(51)69(4)57-34-16-13-30-52(57)66)41-48(42-60(63)71)72-47-26-18-25-46(40-47)68-55-32-14-17-35-58(55)70(5)64-49(43-21-8-6-9-22-43)27-19-28-50(64)44-23-10-7-11-24-44;/h6-39,41,68H,5H2,1-4H3;/q-3;.
What are the key properties of CID 176843478?
CID 176843478 has a molecular weight of 1124.24 g/mol, XLogP of 16.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843478 is sourced from PubChem (CID 176843478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).