CID 166012547

C59H38NS2Si — CID 166012547

IUPAC—
SMILESc1ccc([Si]2c3ccccc3C3(c4ccccc4Sc4ccccc43)c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C59H38NS2Si/c1-2-18-43(19-3-1)63-56-31-13-9-26-50(56)59(48-24-7-11-29-54(48)61-55-30-12-8-25-49(55)59)51-37-36-42(38-57(51)63)60(52-27-15-23-47-46-21-6-10-28-53(46)62-58(47)52)41-34-32-40(33-35-41)45-22-14-17-39-16-4-5-20-44(39)45/h1-38H
InChIKeyQBZSYWIQOALOFR-UHFFFAOYSA-N
MW853.18 g/mol
LogP14.02
Rot. Bonds5

About CID 166012547

CID 166012547 (PubChem CID 166012547) has the molecular formula C59H38NS2Si and a molecular weight of 853.18 g/mol.

Molecular Properties

Compound NameCID 166012547
PubChem CID166012547
Molecular FormulaC59H38NS2Si
Molecular Weight853.18 g/mol
Exact Mass852.22
IUPAC Name—
SMILESc1ccc([Si]2c3ccccc3C3(c4ccccc4Sc4ccccc43)c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C59H38NS2Si/c1-2-18-43(19-3-1)63-56-31-13-9-26-50(56)59(48-24-7-11-29-54(48)61-55-30-12-8-25-49(55)59)51-37-36-42(38-57(51)63)60(52-27-15-23-47-46-21-6-10-28-53(46)62-58(47)52)41-34-32-40(33-35-41)45-22-14-17-39-16-4-5-20-44(39)45/h1-38H
InChIKeyQBZSYWIQOALOFR-UHFFFAOYSA-N
XLogP14.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.18
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 177114095
CID 166012433
CID 166012433
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
N-dibenzothiophen-4-yl-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-thioxanthene]-2'-amine
CID 163492008
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396719

Frequently Asked Questions

What is the IUPAC name of CID 166012547?
The IUPAC name of CID 166012547 (CID 166012547) is not available.
What is the SMILES notation for CID 166012547?
The canonical SMILES for CID 166012547 is c1ccc([Si]2c3ccccc3C3(c4ccccc4Sc4ccccc43)c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5c4sc4ccccc45)cc32)cc1.
What is the InChIKey of CID 166012547?
The InChIKey is QBZSYWIQOALOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38NS2Si/c1-2-18-43(19-3-1)63-56-31-13-9-26-50(56)59(48-24-7-11-29-54(48)61-55-30-12-8-25-49(55)59)51-37-36-42(38-57(51)63)60(52-27-15-23-47-46-21-6-10-28-53(46)62-58(47)52)41-34-32-40(33-35-41)45-22-14-17-39-16-4-5-20-44(39)45/h1-38H.
What are the key properties of CID 166012547?
CID 166012547 has a molecular weight of 853.18 g/mol, XLogP of 14.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166012547 is sourced from PubChem (CID 166012547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).