N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

C61H37NS — CID 130308696

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C61H37NS/c1-2-19-45-43(17-1)44-18-3-4-20-46(44)54-36-40(31-33-47(45)54)62(39-16-13-15-38(35-39)42-25-14-26-53-52-24-8-12-30-59(52)63-60(42)53)41-32-34-51-50-23-7-11-29-57(50)61(58(51)37-41)55-27-9-5-21-48(55)49-22-6-10-28-56(49)61/h1-37H
InChIKeyFZIABPKDXAGUGH-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

About N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130308696) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID130308696
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C61H37NS/c1-2-19-45-43(17-1)44-18-3-4-20-46(44)54-36-40(31-33-47(45)54)62(39-16-13-15-38(35-39)42-25-14-26-53-52-24-8-12-30-59(52)63-60(42)53)41-32-34-51-50-23-7-11-29-57(50)61(58(51)37-41)55-27-9-5-21-48(55)49-22-6-10-28-56(49)61/h1-37H
InChIKeyFZIABPKDXAGUGH-UHFFFAOYSA-N
XLogP16.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.04
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766671
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767516
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 118405991
3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 138728990
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (CID 130308696) is N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is FZIABPKDXAGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-19-45-43(17-1)44-18-3-4-20-46(44)54-36-40(31-33-47(45)54)62(39-16-13-15-38(35-39)42-25-14-26-53-52-24-8-12-30-59(52)63-60(42)53)41-32-34-51-50-23-7-11-29-57(50)61(58(51)37-41)55-27-9-5-21-48(55)49-22-6-10-28-56(49)61/h1-37H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 816.04 g/mol, XLogP of 16.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130308696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).