CID 171048247

C70H48N4O2Pt-2 — CID 171048247

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc5c(c4)C4=CC=CCC4O5)cccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C70H48N4O2.Pt/c1-70(2,3)46-37-38-71-66(40-46)74-61-30-11-9-22-53(61)54-35-34-49(42-63(54)74)75-48-20-13-19-47(41-48)72-43-73-68-51(45-33-36-65-60(39-45)55-23-10-12-32-64(55)76-65)26-15-28-59(68)57-27-14-25-50(44-17-5-4-6-18-44)67(57)56-24-8-7-21-52(56)58-29-16-31-62(72)69(58)73;/h4-31,33-40,64H,32H2,1-3H3;/q-2;/i4D,5D,6D,17D,18D;
InChIKeyVGXUPNWUGABCBP-OPYOEAFXSA-N
MW1177.29 g/mol
LogP16.64
Rot. Bonds6

About CID 171048247

CID 171048247 (PubChem CID 171048247) has the molecular formula C70H48N4O2Pt-2 and a molecular weight of 1177.29 g/mol.

Molecular Properties

Compound NameCID 171048247
PubChem CID171048247
Molecular FormulaC70H48N4O2Pt-2
Molecular Weight1177.29 g/mol
Exact Mass1176.37
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc5c(c4)C4=CC=CCC4O5)cccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C70H48N4O2.Pt/c1-70(2,3)46-37-38-71-66(40-46)74-61-30-11-9-22-53(61)54-35-34-49(42-63(54)74)75-48-20-13-19-47(41-48)72-43-73-68-51(45-33-36-65-60(39-45)55-23-10-12-32-64(55)76-65)26-15-28-59(68)57-27-14-25-50(44-17-5-4-6-18-44)67(57)56-24-8-7-21-52(56)58-29-16-31-62(72)69(58)73;/h4-31,33-40,64H,32H2,1-3H3;/q-2;/i4D,5D,6D,17D,18D;
InChIKeyVGXUPNWUGABCBP-OPYOEAFXSA-N
XLogP16.64
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.29
LogP ≤ 516.64
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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Frequently Asked Questions

What is the IUPAC name of CID 171048247?
The IUPAC name of CID 171048247 (CID 171048247) is not available.
What is the SMILES notation for CID 171048247?
The canonical SMILES for CID 171048247 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cccc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc5c(c4)C4=CC=CCC4O5)cccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171048247?
The InChIKey is VGXUPNWUGABCBP-OPYOEAFXSA-N. The full InChI is InChI=1S/C70H48N4O2.Pt/c1-70(2,3)46-37-38-71-66(40-46)74-61-30-11-9-22-53(61)54-35-34-49(42-63(54)74)75-48-20-13-19-47(41-48)72-43-73-68-51(45-33-36-65-60(39-45)55-23-10-12-32-64(55)76-65)26-15-28-59(68)57-27-14-25-50(44-17-5-4-6-18-44)67(57)56-24-8-7-21-52(56)58-29-16-31-62(72)69(58)73;/h4-31,33-40,64H,32H2,1-3H3;/q-2;/i4D,5D,6D,17D,18D;.
What are the key properties of CID 171048247?
CID 171048247 has a molecular weight of 1177.29 g/mol, XLogP of 16.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048247 is sourced from PubChem (CID 171048247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).