CID 168782383

C68H52N4OPt-2 — CID 168782383

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C68H52N4O.Pt/c1-67(2,3)47-32-30-44(31-33-47)46-38-60-56-25-13-11-23-54(56)53-22-10-12-24-55(53)59-28-17-27-52(45-18-8-7-9-19-45)65(59)71-43-70(63(39-46)66(60)71)49-20-16-21-50(41-49)73-51-34-35-58-57-26-14-15-29-61(57)72(62(58)42-51)64-40-48(36-37-69-64)68(4,5)6;/h7-40H,1-6H3;/q-2;/i7D,8D,9D,18D,19D;
InChIKeyYATRITLTEQZPMW-VIPUHXJXSA-N
MW1141.30 g/mol
LogP16.83
Rot. Bonds6

About CID 168782383

CID 168782383 (PubChem CID 168782383) has the molecular formula C68H52N4OPt-2 and a molecular weight of 1141.30 g/mol.

Molecular Properties

Compound NameCID 168782383
PubChem CID168782383
Molecular FormulaC68H52N4OPt-2
Molecular Weight1141.30 g/mol
Exact Mass1140.41
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C68H52N4O.Pt/c1-67(2,3)47-32-30-44(31-33-47)46-38-60-56-25-13-11-23-54(56)53-22-10-12-24-55(53)59-28-17-27-52(45-18-8-7-9-19-45)65(59)71-43-70(63(39-46)66(60)71)49-20-16-21-50(41-49)73-51-34-35-58-57-26-14-15-29-61(57)72(62(58)42-51)64-40-48(36-37-69-64)68(4,5)6;/h7-40H,1-6H3;/q-2;/i7D,8D,9D,18D,19D;
InChIKeyYATRITLTEQZPMW-VIPUHXJXSA-N
XLogP16.83
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.30
LogP ≤ 516.83
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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Frequently Asked Questions

What is the IUPAC name of CID 168782383?
The IUPAC name of CID 168782383 (CID 168782383) is not available.
What is the SMILES notation for CID 168782383?
The canonical SMILES for CID 168782383 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 168782383?
The InChIKey is YATRITLTEQZPMW-VIPUHXJXSA-N. The full InChI is InChI=1S/C68H52N4O.Pt/c1-67(2,3)47-32-30-44(31-33-47)46-38-60-56-25-13-11-23-54(56)53-22-10-12-24-55(53)59-28-17-27-52(45-18-8-7-9-19-45)65(59)71-43-70(63(39-46)66(60)71)49-20-16-21-50(41-49)73-51-34-35-58-57-26-14-15-29-61(57)72(62(58)42-51)64-40-48(36-37-69-64)68(4,5)6;/h7-40H,1-6H3;/q-2;/i7D,8D,9D,18D,19D;.
What are the key properties of CID 168782383?
CID 168782383 has a molecular weight of 1141.30 g/mol, XLogP of 16.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782383 is sourced from PubChem (CID 168782383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).