CID 171047105

C94H63N5O2PtSi-2 — CID 171047105

IUPAC—

SMILES[2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-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/C94H63N5O2Si.Pt/c1-94(2,3)63-51-52-95-91(56-63)99-85-42-21-17-37-76(85)77-48-46-66(58-87(77)99)100-65-26-23-25-64(57-65)96-60-97-92-79(39-24-43-86(92)98-83-40-19-15-35-74(83)75-36-16-20-41-84(75)98)80-59-70(102(67-27-7-4-8-28-67,68-29-9-5-10-30-68)69-31-11-6-12-32-69)47-49-73(80)71-33-13-14-34-72(71)82-54-62(55-88(96)93(82)97)61-45-50-90-81(53-61)78-38-18-22-44-89(78)101-90;/h4-56,59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D;

InChIKeyPRVFOYPVRQMDCY-XCNOZBMZSA-N

MW1532.83 g/mol

LogP20.24

Rot. Bonds10

About CID 171047105

CID 171047105 (PubChem CID 171047105) has the molecular formula C94H63N5O2PtSi-2 and a molecular weight of 1532.83 g/mol.

Molecular Properties

Compound Name	CID 171047105
PubChem CID	171047105
Molecular Formula	C94H63N5O2PtSi-2
Molecular Weight	1532.83 g/mol
Exact Mass	1531.54
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-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/C94H63N5O2Si.Pt/c1-94(2,3)63-51-52-95-91(56-63)99-85-42-21-17-37-76(85)77-48-46-66(58-87(77)99)100-65-26-23-25-64(57-65)96-60-97-92-79(39-24-43-86(92)98-83-40-19-15-35-74(83)75-36-16-20-41-84(75)98)80-59-70(102(67-27-7-4-8-28-67,68-29-9-5-10-30-68)69-31-11-6-12-32-69)47-49-73(80)71-33-13-14-34-72(71)82-54-62(55-88(96)93(82)97)61-45-50-90-81(53-61)78-38-18-22-44-89(78)101-90;/h4-56,59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D;
InChIKey	PRVFOYPVRQMDCY-XCNOZBMZSA-N
XLogP	20.24
TPSA	53.93 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1532.83
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 171047105?

The IUPAC name of CID 171047105 (CID 171047105) is not available.

What is the SMILES notation for CID 171047105?

The canonical SMILES for CID 171047105 is [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-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 171047105?

The InChIKey is PRVFOYPVRQMDCY-XCNOZBMZSA-N. The full InChI is InChI=1S/C94H63N5O2Si.Pt/c1-94(2,3)63-51-52-95-91(56-63)99-85-42-21-17-37-76(85)77-48-46-66(58-87(77)99)100-65-26-23-25-64(57-65)96-60-97-92-79(39-24-43-86(92)98-83-40-19-15-35-74(83)75-36-16-20-41-84(75)98)80-59-70(102(67-27-7-4-8-28-67,68-29-9-5-10-30-68)69-31-11-6-12-32-69)47-49-73(80)71-33-13-14-34-72(71)82-54-62(55-88(96)93(82)97)61-45-50-90-81(53-61)78-38-18-22-44-89(78)101-90;/h4-56,59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D;.

What are the key properties of CID 171047105?

CID 171047105 has a molecular weight of 1532.83 g/mol, XLogP of 20.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047105 is sourced from PubChem (CID 171047105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).