CID 171047857

C74H55N5OPt-2 — CID 171047857

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-c2ccccc2-3)cc1.[Pt]
InChIInChI=1S/C74H55N5O.Pt/c1-73(2,3)48-35-33-47(34-36-48)54-28-18-29-63-57-23-9-7-21-55(57)56-22-8-10-24-58(56)64-43-51(78-65-30-14-11-25-59(65)60-26-12-15-31-66(60)78)44-69-72(64)77(71(54)63)46-76(69)50-19-17-20-52(42-50)80-53-37-38-62-61-27-13-16-32-67(61)79(68(62)45-53)70-41-49(39-40-75-70)74(4,5)6;/h7-41,43-44H,1-6H3;/q-2;
InChIKeyPANDOGSVGRZIPQ-UHFFFAOYSA-N
MW1225.37 g/mol
LogP18.26
Rot. Bonds6

About CID 171047857

CID 171047857 (PubChem CID 171047857) has the molecular formula C74H55N5OPt-2 and a molecular weight of 1225.37 g/mol.

Molecular Properties

Compound NameCID 171047857
PubChem CID171047857
Molecular FormulaC74H55N5OPt-2
Molecular Weight1225.37 g/mol
Exact Mass1224.41
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-c2ccccc2-3)cc1.[Pt]
InChIInChI=1S/C74H55N5O.Pt/c1-73(2,3)48-35-33-47(34-36-48)54-28-18-29-63-57-23-9-7-21-55(57)56-22-8-10-24-58(56)64-43-51(78-65-30-14-11-25-59(65)60-26-12-15-31-66(60)78)44-69-72(64)77(71(54)63)46-76(69)50-19-17-20-52(42-50)80-53-37-38-62-61-27-13-16-32-67(61)79(68(62)45-53)70-41-49(39-40-75-70)74(4,5)6;/h7-41,43-44H,1-6H3;/q-2;
InChIKeyPANDOGSVGRZIPQ-UHFFFAOYSA-N
XLogP18.26
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.37
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of CID 171047857?
The IUPAC name of CID 171047857 (CID 171047857) is not available.
What is the SMILES notation for CID 171047857?
The canonical SMILES for CID 171047857 is CC(C)(C)c1ccc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-c2ccccc2-3)cc1.[Pt].
What is the InChIKey of CID 171047857?
The InChIKey is PANDOGSVGRZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H55N5O.Pt/c1-73(2,3)48-35-33-47(34-36-48)54-28-18-29-63-57-23-9-7-21-55(57)56-22-8-10-24-58(56)64-43-51(78-65-30-14-11-25-59(65)60-26-12-15-31-66(60)78)44-69-72(64)77(71(54)63)46-76(69)50-19-17-20-52(42-50)80-53-37-38-62-61-27-13-16-32-67(61)79(68(62)45-53)70-41-49(39-40-75-70)74(4,5)6;/h7-41,43-44H,1-6H3;/q-2;.
What are the key properties of CID 171047857?
CID 171047857 has a molecular weight of 1225.37 g/mol, XLogP of 18.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047857 is sourced from PubChem (CID 171047857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).