CID 177075898

C70H65N4OPt-3 — CID 177075898

IUPAC—
SMILES[2H]C([2H])(c1cccc2c3ccccc3c3cccc(-c4cc(C(C)(C)C)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4)c3n3c4c(cccc4c12)N(c1[c-]c(Oc2[c-]c4c(cc2)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)ccc1)[CH-]3)C(C)C.[Pt]
InChIInChI=1S/C70H65N4O.Pt/c1-44(2)36-45-20-16-27-58-54-23-12-13-24-55(54)59-28-18-26-53(46-37-48(69(6,7)8)39-49(38-46)70(9,10)11)66(59)73-43-72(62-31-19-29-60(65(45)58)67(62)73)50-21-17-22-51(41-50)75-52-32-33-57-56-25-14-15-30-61(56)74(63(57)42-52)64-40-47(34-35-71-64)68(3,4)5;/h12-35,37-40,43-44H,36H2,1-11H3;/q-3;/i6D3,7D3,8D3,36D2;
InChIKeyIQSIIYULPVNCRX-NBQIKPHASA-N
MW1184.46 g/mol
LogP18.98
Rot. Bonds7

About CID 177075898

CID 177075898 (PubChem CID 177075898) has the molecular formula C70H65N4OPt-3 and a molecular weight of 1184.46 g/mol.

Molecular Properties

Compound NameCID 177075898
PubChem CID177075898
Molecular FormulaC70H65N4OPt-3
Molecular Weight1184.46 g/mol
Exact Mass1183.55
IUPAC Name—
SMILES[2H]C([2H])(c1cccc2c3ccccc3c3cccc(-c4cc(C(C)(C)C)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4)c3n3c4c(cccc4c12)N(c1[c-]c(Oc2[c-]c4c(cc2)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)ccc1)[CH-]3)C(C)C.[Pt]
InChIInChI=1S/C70H65N4O.Pt/c1-44(2)36-45-20-16-27-58-54-23-12-13-24-55(54)59-28-18-26-53(46-37-48(69(6,7)8)39-49(38-46)70(9,10)11)66(59)73-43-72(62-31-19-29-60(65(45)58)67(62)73)50-21-17-22-51(41-50)75-52-32-33-57-56-25-14-15-30-61(56)74(63(57)42-52)64-40-47(34-35-71-64)68(3,4)5;/h12-35,37-40,43-44H,36H2,1-11H3;/q-3;/i6D3,7D3,8D3,36D2;
InChIKeyIQSIIYULPVNCRX-NBQIKPHASA-N
XLogP18.98
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.46
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 177075265
CID 177075965
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CID 177075485
CID 177075241
CID 177075241
CID 177075780
CID 177075780
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075894
CID 177075894
CID 177075804
CID 177075804
CID 177075617
CID 177075617
CID 177075493
CID 177075493
CID 177075424
CID 177075424

Frequently Asked Questions

What is the IUPAC name of CID 177075898?
The IUPAC name of CID 177075898 (CID 177075898) is not available.
What is the SMILES notation for CID 177075898?
The canonical SMILES for CID 177075898 is [2H]C([2H])(c1cccc2c3ccccc3c3cccc(-c4cc(C(C)(C)C)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4)c3n3c4c(cccc4c12)N(c1[c-]c(Oc2[c-]c4c(cc2)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)ccc1)[CH-]3)C(C)C.[Pt].
What is the InChIKey of CID 177075898?
The InChIKey is IQSIIYULPVNCRX-NBQIKPHASA-N. The full InChI is InChI=1S/C70H65N4O.Pt/c1-44(2)36-45-20-16-27-58-54-23-12-13-24-55(54)59-28-18-26-53(46-37-48(69(6,7)8)39-49(38-46)70(9,10)11)66(59)73-43-72(62-31-19-29-60(65(45)58)67(62)73)50-21-17-22-51(41-50)75-52-32-33-57-56-25-14-15-30-61(56)74(63(57)42-52)64-40-47(34-35-71-64)68(3,4)5;/h12-35,37-40,43-44H,36H2,1-11H3;/q-3;/i6D3,7D3,8D3,36D2;.
What are the key properties of CID 177075898?
CID 177075898 has a molecular weight of 1184.46 g/mol, XLogP of 18.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075898 is sourced from PubChem (CID 177075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).