CID 171046897

C96H78N4OPtSi-2 — CID 171046897

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)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/C96H78N4OSi.Pt/c1-94(2,3)68-52-53-97-90(60-68)100-87-49-25-24-44-82(87)83-51-50-73(62-88(83)100)101-72-34-27-33-71(61-72)98-63-99-92-79(67-54-69(95(4,5)6)59-70(55-67)96(7,8)9)46-29-48-85(92)91-78(64-30-14-10-15-31-64)45-28-47-84(91)80-42-22-23-43-81(80)86-57-66(58-89(98)93(86)99)65-32-26-41-77(56-65)102(74-35-16-11-17-36-74,75-37-18-12-19-38-75)76-39-20-13-21-40-76;/h10-60H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,30D,31D,32D,35D,36D,37D,38D,39D,40D,41D,56D;
InChIKeyLDEAUDIOWKUYKC-FJJNMCEWSA-N
MW1551.02 g/mol
LogP21.17
Rot. Bonds11

About CID 171046897

CID 171046897 (PubChem CID 171046897) has the molecular formula C96H78N4OPtSi-2 and a molecular weight of 1551.02 g/mol.

Molecular Properties

Compound NameCID 171046897
PubChem CID171046897
Molecular FormulaC96H78N4OPtSi-2
Molecular Weight1551.02 g/mol
Exact Mass1549.71
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)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/C96H78N4OSi.Pt/c1-94(2,3)68-52-53-97-90(60-68)100-87-49-25-24-44-82(87)83-51-50-73(62-88(83)100)101-72-34-27-33-71(61-72)98-63-99-92-79(67-54-69(95(4,5)6)59-70(55-67)96(7,8)9)46-29-48-85(92)91-78(64-30-14-10-15-31-64)45-28-47-84(91)80-42-22-23-43-81(80)86-57-66(58-89(98)93(86)99)65-32-26-41-77(56-65)102(74-35-16-11-17-36-74,75-37-18-12-19-38-75)76-39-20-13-21-40-76;/h10-60H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,30D,31D,32D,35D,36D,37D,38D,39D,40D,41D,56D;
InChIKeyLDEAUDIOWKUYKC-FJJNMCEWSA-N
XLogP21.17
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001551.02
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze CID 171046897 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171048255
CID 171048255
CID 171047489
CID 171047489
CID 171047289
CID 171047289
CID 171047225
CID 171047225
[3-[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane;platinum
CID 171426691
CID 171048155
CID 171048155
CID 171047513
CID 171047513
CID 168782383
CID 168782383
[2-[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane;platinum
CID 171426660
CID 171047619
CID 171047619
CID 171046653
CID 171046653
CID 171048025
CID 171048025

Frequently Asked Questions

What is the IUPAC name of CID 171046897?
The IUPAC name of CID 171046897 (CID 171046897) is not available.
What is the SMILES notation for CID 171046897?
The canonical SMILES for CID 171046897 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)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 171046897?
The InChIKey is LDEAUDIOWKUYKC-FJJNMCEWSA-N. The full InChI is InChI=1S/C96H78N4OSi.Pt/c1-94(2,3)68-52-53-97-90(60-68)100-87-49-25-24-44-82(87)83-51-50-73(62-88(83)100)101-72-34-27-33-71(61-72)98-63-99-92-79(67-54-69(95(4,5)6)59-70(55-67)96(7,8)9)46-29-48-85(92)91-78(64-30-14-10-15-31-64)45-28-47-84(91)80-42-22-23-43-81(80)86-57-66(58-89(98)93(86)99)65-32-26-41-77(56-65)102(74-35-16-11-17-36-74,75-37-18-12-19-38-75)76-39-20-13-21-40-76;/h10-60H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,30D,31D,32D,35D,36D,37D,38D,39D,40D,41D,56D;.
What are the key properties of CID 171046897?
CID 171046897 has a molecular weight of 1551.02 g/mol, XLogP of 21.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046897 is sourced from PubChem (CID 171046897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).