CID 171047341

C90H80N4OPtSi-2 — CID 171047341

IUPAC—

SMILES[2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].[Pt]

InChIInChI=1S/C90H80N4OSi.Pt/c1-58-28-26-29-59(2)84(58)77-49-61(88(6,7)8)48-75-74-56-79-78(89(9,10)45-46-90(79,11)12)55-73(74)69-38-22-23-39-70(69)76-53-68(96(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)54-82-86(76)93(85(75)77)57-92(82)62-30-27-31-63(51-62)95-64-42-43-72-71-40-24-25-41-80(71)94(81(72)52-64)83-50-60(44-47-91-83)87(3,4)5;/h13-44,47-50,53-56H,45-46H2,1-12H3;/q-2;/i1D3,2D3,13D,14D,15D,16D,17D,18D,19D,20D,21D,32D,33D,34D,35D,36D,37D;

InChIKeyAAWILAQMUJPZRI-RAVSTVBQSA-N

MW1477.95 g/mol

LogP19.51

Rot. Bonds11

About CID 171047341

CID 171047341 (PubChem CID 171047341) has the molecular formula C90H80N4OPtSi-2 and a molecular weight of 1477.95 g/mol.

Molecular Properties

Compound Name	CID 171047341
PubChem CID	171047341
Molecular Formula	C90H80N4OPtSi-2
Molecular Weight	1477.95 g/mol
Exact Mass	1476.71
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].[Pt]
InChI	InChI=1S/C90H80N4OSi.Pt/c1-58-28-26-29-59(2)84(58)77-49-61(88(6,7)8)48-75-74-56-79-78(89(9,10)45-46-90(79,11)12)55-73(74)69-38-22-23-39-70(69)76-53-68(96(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)54-82-86(76)93(85(75)77)57-92(82)62-30-27-31-63(51-62)95-64-42-43-72-71-40-24-25-41-80(71)94(81(72)52-64)83-50-60(44-47-91-83)87(3,4)5;/h13-44,47-50,53-56H,45-46H2,1-12H3;/q-2;/i1D3,2D3,13D,14D,15D,16D,17D,18D,19D,20D,21D,32D,33D,34D,35D,36D,37D;
InChIKey	AAWILAQMUJPZRI-RAVSTVBQSA-N
XLogP	19.51
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1477.95
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171047341?

The IUPAC name of CID 171047341 (CID 171047341) is not available.

What is the SMILES notation for CID 171047341?

The canonical SMILES for CID 171047341 is [2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171047341?

The InChIKey is AAWILAQMUJPZRI-RAVSTVBQSA-N. The full InChI is InChI=1S/C90H80N4OSi.Pt/c1-58-28-26-29-59(2)84(58)77-49-61(88(6,7)8)48-75-74-56-79-78(89(9,10)45-46-90(79,11)12)55-73(74)69-38-22-23-39-70(69)76-53-68(96(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)54-82-86(76)93(85(75)77)57-92(82)62-30-27-31-63(51-62)95-64-42-43-72-71-40-24-25-41-80(71)94(81(72)52-64)83-50-60(44-47-91-83)87(3,4)5;/h13-44,47-50,53-56H,45-46H2,1-12H3;/q-2;/i1D3,2D3,13D,14D,15D,16D,17D,18D,19D,20D,21D,32D,33D,34D,35D,36D,37D;.

What are the key properties of CID 171047341?

CID 171047341 has a molecular weight of 1477.95 g/mol, XLogP of 19.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047341 is sourced from PubChem (CID 171047341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).