N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine

C50H33NSSi — CID 140728878

IUPACN-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cc5ccccc5c5ccccc45)ccc32)cc1
InChIInChI=1S/C50H33NSSi/c1-3-16-37(17-4-1)53(38-18-5-2-6-19-38)49-26-14-12-24-44(49)45-32-35(28-30-50(45)53)51(36-27-29-43-42-23-11-13-25-47(42)52-48(43)33-36)46-31-34-15-7-8-20-39(34)40-21-9-10-22-41(40)46/h1-33H
InChIKeyAHRGSXGKDNPSLM-UHFFFAOYSA-N
MW707.97 g/mol
LogP11.19
Rot. Bonds5

About N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine

N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine (PubChem CID 140728878) has the molecular formula C50H33NSSi and a molecular weight of 707.97 g/mol. Its IUPAC name is N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine
PubChem CID140728878
Molecular FormulaC50H33NSSi
Molecular Weight707.97 g/mol
Exact Mass707.21
IUPAC NameN-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cc5ccccc5c5ccccc45)ccc32)cc1
InChIInChI=1S/C50H33NSSi/c1-3-16-37(17-4-1)53(38-18-5-2-6-19-38)49-26-14-12-24-44(49)45-32-35(28-30-50(45)53)51(36-27-29-43-42-23-11-13-25-47(42)52-48(43)33-36)46-31-34-15-7-8-20-39(34)40-21-9-10-22-41(40)46/h1-33H
InChIKeyAHRGSXGKDNPSLM-UHFFFAOYSA-N
XLogP11.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.97
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 140728891
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164747989
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
CID 129118404
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-(9,9-diphenylfluoren-3-yl)-N-phenanthren-9-yldibenzothiophen-2-amine
CID 155305066
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine
CID 140728886
N-[3-[5,5-diphenyl-8-(N-phenylanilino)benzo[b][1]benzosilol-3-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 156664113
N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 140872026
N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine
CID 147645389

Frequently Asked Questions

What is the IUPAC name of N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine?
The IUPAC name of N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine (CID 140728878) is N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine.
What is the SMILES notation for N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine?
The canonical SMILES for N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine is c1ccc([Si]2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cc5ccccc5c5ccccc45)ccc32)cc1.
What is the InChIKey of N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine?
The InChIKey is AHRGSXGKDNPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NSSi/c1-3-16-37(17-4-1)53(38-18-5-2-6-19-38)49-26-14-12-24-44(49)45-32-35(28-30-50(45)53)51(36-27-29-43-42-23-11-13-25-47(42)52-48(43)33-36)46-31-34-15-7-8-20-39(34)40-21-9-10-22-41(40)46/h1-33H.
What are the key properties of N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine?
N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine has a molecular weight of 707.97 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine is sourced from PubChem (CID 140728878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).