CID 171047513

C76H50N4O2Pt-2 — CID 171047513

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-c2c(cccc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C76H50N4O2.Pt/c1-76(2,3)52-39-40-77-72(44-52)80-67-33-14-12-27-60(67)61-37-36-55(46-68(61)80)81-54-24-16-23-53(45-54)78-47-79-74-57(50-35-38-71-65(41-50)62-28-13-15-34-70(62)82-71)30-18-32-64(74)73-56(49-21-8-5-9-22-49)29-17-31-63(73)58-25-10-11-26-59(58)66-42-51(43-69(78)75(66)79)48-19-6-4-7-20-48;/h4-44H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,19D,20D,21D,22D;
InChIKeySNROQQBWUIZEBZ-CFRWEKGKSA-N
MW1256.40 g/mol
LogP19.10
Rot. Bonds7

About CID 171047513

CID 171047513 (PubChem CID 171047513) has the molecular formula C76H50N4O2Pt-2 and a molecular weight of 1256.40 g/mol.

Molecular Properties

Compound NameCID 171047513
PubChem CID171047513
Molecular FormulaC76H50N4O2Pt-2
Molecular Weight1256.40 g/mol
Exact Mass1255.42
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-c2c(cccc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C76H50N4O2.Pt/c1-76(2,3)52-39-40-77-72(44-52)80-67-33-14-12-27-60(67)61-37-36-55(46-68(61)80)81-54-24-16-23-53(45-54)78-47-79-74-57(50-35-38-71-65(41-50)62-28-13-15-34-70(62)82-71)30-18-32-64(74)73-56(49-21-8-5-9-22-49)29-17-31-63(73)58-25-10-11-26-59(58)66-42-51(43-69(78)75(66)79)48-19-6-4-7-20-48;/h4-44H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,19D,20D,21D,22D;
InChIKeySNROQQBWUIZEBZ-CFRWEKGKSA-N
XLogP19.10
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.40
LogP ≤ 519.10
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

CID 171047619
CID 171047619
CID 171047755
CID 171047755
CID 171047585
CID 171047585
CID 168782383
CID 168782383
CID 171046468
CID 171046468
CID 171047289
CID 171047289
CID 171048255
CID 171048255
CID 171048025
CID 171048025
CID 171046897
CID 171046897
CID 171047225
CID 171047225
CID 168782405
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CID 171047011
CID 171047011

Frequently Asked Questions

What is the IUPAC name of CID 171047513?
The IUPAC name of CID 171047513 (CID 171047513) is not available.
What is the SMILES notation for CID 171047513?
The canonical SMILES for CID 171047513 is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-c2c(cccc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047513?
The InChIKey is SNROQQBWUIZEBZ-CFRWEKGKSA-N. The full InChI is InChI=1S/C76H50N4O2.Pt/c1-76(2,3)52-39-40-77-72(44-52)80-67-33-14-12-27-60(67)61-37-36-55(46-68(61)80)81-54-24-16-23-53(45-54)78-47-79-74-57(50-35-38-71-65(41-50)62-28-13-15-34-70(62)82-71)30-18-32-64(74)73-56(49-21-8-5-9-22-49)29-17-31-63(73)58-25-10-11-26-59(58)66-42-51(43-69(78)75(66)79)48-19-6-4-7-20-48;/h4-44H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,19D,20D,21D,22D;.
What are the key properties of CID 171047513?
CID 171047513 has a molecular weight of 1256.40 g/mol, XLogP of 19.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047513 is sourced from PubChem (CID 171047513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).