CID 171046653

C84H70N4OPtSi-2 — CID 171046653

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(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)(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/C84H70N4OSi.Pt/c1-82(2,3)57-42-40-56(41-43-57)73-48-59(84(7,8)9)49-74-69-36-21-19-34-67(69)68-35-20-22-37-70(68)75-53-66(90(63-28-13-10-14-29-63,64-30-15-11-16-31-64)65-32-17-12-18-33-65)54-78-81(75)87(80(73)74)55-86(78)60-26-25-27-61(51-60)89-62-44-45-72-71-38-23-24-39-76(71)88(77(72)52-62)79-50-58(46-47-85-79)83(4,5)6;/h10-50,53-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,28D,29D,30D,31D,32D,33D;

InChIKeyZMTYVIIRWYQPCF-FMLCLDBSSA-N

MW1389.77 g/mol

LogP17.84

Rot. Bonds9

About CID 171046653

CID 171046653 (PubChem CID 171046653) has the molecular formula C84H70N4OPtSi-2 and a molecular weight of 1389.77 g/mol.

Molecular Properties

Compound Name	CID 171046653
PubChem CID	171046653
Molecular Formula	C84H70N4OPtSi-2
Molecular Weight	1389.77 g/mol
Exact Mass	1388.59
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(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)(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/C84H70N4OSi.Pt/c1-82(2,3)57-42-40-56(41-43-57)73-48-59(84(7,8)9)49-74-69-36-21-19-34-67(69)68-35-20-22-37-70(68)75-53-66(90(63-28-13-10-14-29-63,64-30-15-11-16-31-64)65-32-17-12-18-33-65)54-78-81(75)87(80(73)74)55-86(78)60-26-25-27-61(51-60)89-62-44-45-72-71-38-23-24-39-76(71)88(77(72)52-62)79-50-58(46-47-85-79)83(4,5)6;/h10-50,53-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,28D,29D,30D,31D,32D,33D;
InChIKey	ZMTYVIIRWYQPCF-FMLCLDBSSA-N
XLogP	17.84
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.77
LogP ≤ 5	17.84
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 171046653?

The IUPAC name of CID 171046653 (CID 171046653) is not available.

What is the SMILES notation for CID 171046653?

The canonical SMILES for CID 171046653 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(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)(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 171046653?

The InChIKey is ZMTYVIIRWYQPCF-FMLCLDBSSA-N. The full InChI is InChI=1S/C84H70N4OSi.Pt/c1-82(2,3)57-42-40-56(41-43-57)73-48-59(84(7,8)9)49-74-69-36-21-19-34-67(69)68-35-20-22-37-70(68)75-53-66(90(63-28-13-10-14-29-63,64-30-15-11-16-31-64)65-32-17-12-18-33-65)54-78-81(75)87(80(73)74)55-86(78)60-26-25-27-61(51-60)89-62-44-45-72-71-38-23-24-39-76(71)88(77(72)52-62)79-50-58(46-47-85-79)83(4,5)6;/h10-50,53-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,28D,29D,30D,31D,32D,33D;.

What are the key properties of CID 171046653?

CID 171046653 has a molecular weight of 1389.77 g/mol, XLogP of 17.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046653 is sourced from PubChem (CID 171046653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).