CID 171048253

C88H73N5OPt-2 — CID 171048253

IUPAC—

SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]

InChIInChI=1S/C88H73N5O.Pt/c1-53-23-20-24-54(2)82(53)57-43-71-70-51-75-74(87(8,9)40-41-88(75,10)11)50-69(70)63-29-12-13-30-64(63)72-47-60(92-76-34-17-14-31-65(76)66-32-15-18-35-77(66)92)48-80-85(72)91(84(71)73(44-57)83-55(3)25-21-26-56(83)4)52-90(80)59-27-22-28-61(46-59)94-62-37-38-68-67-33-16-19-36-78(67)93(79(68)49-62)81-45-58(39-42-89-81)86(5,6)7;/h12-39,42-45,47-48,50-51H,40-41H2,1-11H3;/q-2;/i1D3,2D3,3D3,4D3;

InChIKeyQKROLUSPGPKFRM-KXWZVCIVSA-N

MW1423.74 g/mol

LogP22.22

Rot. Bonds11

About CID 171048253

CID 171048253 (PubChem CID 171048253) has the molecular formula C88H73N5OPt-2 and a molecular weight of 1423.74 g/mol.

Molecular Properties

Compound Name	CID 171048253
PubChem CID	171048253
Molecular Formula	C88H73N5OPt-2
Molecular Weight	1423.74 g/mol
Exact Mass	1422.62
IUPAC Name	—
SMILES	[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChI	InChI=1S/C88H73N5O.Pt/c1-53-23-20-24-54(2)82(53)57-43-71-70-51-75-74(87(8,9)40-41-88(75,10)11)50-69(70)63-29-12-13-30-64(63)72-47-60(92-76-34-17-14-31-65(76)66-32-15-18-35-77(66)92)48-80-85(72)91(84(71)73(44-57)83-55(3)25-21-26-56(83)4)52-90(80)59-27-22-28-61(46-59)94-62-37-38-68-67-33-16-19-36-78(67)93(79(68)49-62)81-45-58(39-42-89-81)86(5,6)7;/h12-39,42-45,47-48,50-51H,40-41H2,1-11H3;/q-2;/i1D3,2D3,3D3,4D3;
InChIKey	QKROLUSPGPKFRM-KXWZVCIVSA-N
XLogP	22.22
TPSA	40.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.74
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171048253?

The IUPAC name of CID 171048253 (CID 171048253) is not available.

What is the SMILES notation for CID 171048253?

The canonical SMILES for CID 171048253 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt].

What is the InChIKey of CID 171048253?

The InChIKey is QKROLUSPGPKFRM-KXWZVCIVSA-N. The full InChI is InChI=1S/C88H73N5O.Pt/c1-53-23-20-24-54(2)82(53)57-43-71-70-51-75-74(87(8,9)40-41-88(75,10)11)50-69(70)63-29-12-13-30-64(63)72-47-60(92-76-34-17-14-31-65(76)66-32-15-18-35-77(66)92)48-80-85(72)91(84(71)73(44-57)83-55(3)25-21-26-56(83)4)52-90(80)59-27-22-28-61(46-59)94-62-37-38-68-67-33-16-19-36-78(67)93(79(68)49-62)81-45-58(39-42-89-81)86(5,6)7;/h12-39,42-45,47-48,50-51H,40-41H2,1-11H3;/q-2;/i1D3,2D3,3D3,4D3;.

What are the key properties of CID 171048253?

CID 171048253 has a molecular weight of 1423.74 g/mol, XLogP of 22.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171048253 is sourced from PubChem (CID 171048253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).