N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine

C56H39NSi — CID 140728891

IUPACN-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H39NSi/c1-4-16-40(17-5-1)41-28-33-45(34-29-41)57(54-39-44-18-10-11-23-49(44)50-24-12-13-25-51(50)54)46-35-30-42(31-36-46)43-32-37-56-53(38-43)52-26-14-15-27-55(52)58(56,47-19-6-2-7-20-47)48-21-8-3-9-22-48/h1-39H
InChIKeyMALHDJARUYWKSJ-UHFFFAOYSA-N
MW754.02 g/mol
LogP12.15
Rot. Bonds7

About N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine

N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (PubChem CID 140728891) has the molecular formula C56H39NSi and a molecular weight of 754.02 g/mol. Its IUPAC name is N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
PubChem CID140728891
Molecular FormulaC56H39NSi
Molecular Weight754.02 g/mol
Exact Mass753.29
IUPAC NameN-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H39NSi/c1-4-16-40(17-5-1)41-28-33-45(34-29-41)57(54-39-44-18-10-11-23-49(44)50-24-12-13-25-51(50)54)46-35-30-42(31-36-46)43-32-37-56-53(38-43)52-26-14-15-27-55(52)58(56,47-19-6-2-7-20-47)48-21-8-3-9-22-48/h1-39H
InChIKeyMALHDJARUYWKSJ-UHFFFAOYSA-N
XLogP12.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.02
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine
CID 140728886
N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline
CID 140719487
N-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 153282049
N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine
CID 140728878
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N-phenanthren-9-yl-5,10,10-triphenyl-N-(4-phenylphenyl)benzo[b][1,4]benzazasilin-2-amine
CID 153458979
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-5,5-diphenyl-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)benzo[b][1]benzosilol-2-amine
CID 144766102

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (CID 140728891) is N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?
The InChIKey is MALHDJARUYWKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39NSi/c1-4-16-40(17-5-1)41-28-33-45(34-29-41)57(54-39-44-18-10-11-23-49(44)50-24-12-13-25-51(50)54)46-35-30-42(31-36-46)43-32-37-56-53(38-43)52-26-14-15-27-55(52)58(56,47-19-6-2-7-20-47)48-21-8-3-9-22-48/h1-39H.
What are the key properties of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?
N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine has a molecular weight of 754.02 g/mol, XLogP of 12.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 140728891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).