CID 171048025

C72H60N4OPt-2 — CID 171048025

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C72H60N4O.Pt/c1-70(2,3)49-34-32-46(33-35-49)48-40-61-55-24-13-14-26-58(55)67-54(47-20-11-10-12-21-47)27-18-28-59(67)60-29-19-30-62(72(7,8)9)68(60)75-45-74(65(41-48)69(61)75)51-22-17-23-52(43-51)77-53-36-37-57-56-25-15-16-31-63(56)76(64(57)44-53)66-42-50(38-39-73-66)71(4,5)6;/h10-42H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;
InChIKeyMVUPISKQNMALST-ACVXSSBNSA-N
MW1197.41 g/mol
LogP18.13
Rot. Bonds6

About CID 171048025

CID 171048025 (PubChem CID 171048025) has the molecular formula C72H60N4OPt-2 and a molecular weight of 1197.41 g/mol.

Molecular Properties

Compound NameCID 171048025
PubChem CID171048025
Molecular FormulaC72H60N4OPt-2
Molecular Weight1197.41 g/mol
Exact Mass1196.47
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C72H60N4O.Pt/c1-70(2,3)49-34-32-46(33-35-49)48-40-61-55-24-13-14-26-58(55)67-54(47-20-11-10-12-21-47)27-18-28-59(67)60-29-19-30-62(72(7,8)9)68(60)75-45-74(65(41-48)69(61)75)51-22-17-23-52(43-51)77-53-36-37-57-56-25-15-16-31-63(56)76(64(57)44-53)66-42-50(38-39-73-66)71(4,5)6;/h10-42H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;
InChIKeyMVUPISKQNMALST-ACVXSSBNSA-N
XLogP18.13
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.41
LogP ≤ 518.13
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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Related Compounds

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CID 171047289
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CID 171047225
CID 171047225
CID 171048255
CID 171048255
CID 171047513
CID 171047513
CID 168782278
CID 168782278
CID 171047665
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CID 169019221

Frequently Asked Questions

What is the IUPAC name of CID 171048025?
The IUPAC name of CID 171048025 (CID 171048025) is not available.
What is the SMILES notation for CID 171048025?
The canonical SMILES for CID 171048025 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171048025?
The InChIKey is MVUPISKQNMALST-ACVXSSBNSA-N. The full InChI is InChI=1S/C72H60N4O.Pt/c1-70(2,3)49-34-32-46(33-35-49)48-40-61-55-24-13-14-26-58(55)67-54(47-20-11-10-12-21-47)27-18-28-59(67)60-29-19-30-62(72(7,8)9)68(60)75-45-74(65(41-48)69(61)75)51-22-17-23-52(43-51)77-53-36-37-57-56-25-15-16-31-63(56)76(64(57)44-53)66-42-50(38-39-73-66)71(4,5)6;/h10-42H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;.
What are the key properties of CID 171048025?
CID 171048025 has a molecular weight of 1197.41 g/mol, XLogP of 18.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048025 is sourced from PubChem (CID 171048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).