CID 171047489

C94H65N5OPtSi-2 — CID 171047489

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5c([2H])c([2H])c([2H])c([Si](c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]

InChIInChI=1S/C94H65N5OSi.Pt/c1-94(2,3)66-54-55-95-90(59-66)99-86-50-23-20-44-79(86)80-53-52-69(61-88(80)99)100-68-32-25-31-67(60-68)96-62-97-92-82(47-27-51-87(92)98-84-48-21-18-42-77(84)78-43-19-22-49-85(78)98)91-74(63-28-8-4-9-29-63)45-26-46-81(91)75-40-16-17-41-76(75)83-57-65(58-89(96)93(83)97)64-30-24-39-73(56-64)101(70-33-10-5-11-34-70,71-35-12-6-13-36-71)72-37-14-7-15-38-72;/h4-59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,28D,29D,30D,33D,34D,35D,36D,37D,38D,39D,56D;

InChIKeyLNLHXEMAAXRMTO-SVSPZOGOSA-N

MW1527.90 g/mol

LogP20.01

Rot. Bonds11

About CID 171047489

CID 171047489 (PubChem CID 171047489) has the molecular formula C94H65N5OPtSi-2 and a molecular weight of 1527.90 g/mol.

Molecular Properties

Compound Name	CID 171047489
PubChem CID	171047489
Molecular Formula	C94H65N5OPtSi-2
Molecular Weight	1527.90 g/mol
Exact Mass	1526.61
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5c([2H])c([2H])c([2H])c([Si](c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChI	InChI=1S/C94H65N5OSi.Pt/c1-94(2,3)66-54-55-95-90(59-66)99-86-50-23-20-44-79(86)80-53-52-69(61-88(80)99)100-68-32-25-31-67(60-68)96-62-97-92-82(47-27-51-87(92)98-84-48-21-18-42-77(84)78-43-19-22-49-85(78)98)91-74(63-28-8-4-9-29-63)45-26-46-81(91)75-40-16-17-41-76(75)83-57-65(58-89(96)93(83)97)64-30-24-39-73(56-64)101(70-33-10-5-11-34-70,71-35-12-6-13-36-71)72-37-14-7-15-38-72;/h4-59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,28D,29D,30D,33D,34D,35D,36D,37D,38D,39D,56D;
InChIKey	LNLHXEMAAXRMTO-SVSPZOGOSA-N
XLogP	20.01
TPSA	40.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.90
LogP ≤ 5	20.01
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': '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 171047489?

The IUPAC name of CID 171047489 (CID 171047489) is not available.

What is the SMILES notation for CID 171047489?

The canonical SMILES for CID 171047489 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5c([2H])c([2H])c([2H])c([Si](c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171047489?

The InChIKey is LNLHXEMAAXRMTO-SVSPZOGOSA-N. The full InChI is InChI=1S/C94H65N5OSi.Pt/c1-94(2,3)66-54-55-95-90(59-66)99-86-50-23-20-44-79(86)80-53-52-69(61-88(80)99)100-68-32-25-31-67(60-68)96-62-97-92-82(47-27-51-87(92)98-84-48-21-18-42-77(84)78-43-19-22-49-85(78)98)91-74(63-28-8-4-9-29-63)45-26-46-81(91)75-40-16-17-41-76(75)83-57-65(58-89(96)93(83)97)64-30-24-39-73(56-64)101(70-33-10-5-11-34-70,71-35-12-6-13-36-71)72-37-14-7-15-38-72;/h4-59H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,28D,29D,30D,33D,34D,35D,36D,37D,38D,39D,56D;.

What are the key properties of CID 171047489?

CID 171047489 has a molecular weight of 1527.90 g/mol, XLogP of 20.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047489 is sourced from PubChem (CID 171047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).