N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine

C61H37NS — CID 130308861

IUPACN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)50-37-38(35-36-43(41)50)62(55-31-13-8-23-46(55)47-26-15-34-58-59(47)49-25-9-14-33-57(49)63-58)56-32-16-30-54-60(56)48-24-7-12-29-53(48)61(54)51-27-10-5-21-44(51)45-22-6-11-28-52(45)61/h1-37H
InChIKeyZZIYGHYDFZQYNT-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

About N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine

N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (PubChem CID 130308861) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
PubChem CID130308861
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)50-37-38(35-36-43(41)50)62(55-31-13-8-23-46(55)47-26-15-34-58-59(47)49-25-9-14-33-57(49)63-58)56-32-16-30-54-60(56)48-24-7-12-29-53(48)61(54)51-27-10-5-21-44(51)45-22-6-11-28-52(45)61/h1-37H
InChIKeyZZIYGHYDFZQYNT-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-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308789
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
N-(2-dibenzofuran-1-ylphenyl)-N-(2-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 176583131
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308860
N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 176583218
N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-2-amine
CID 176583237
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177911
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (CID 130308861) is N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is c1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is ZZIYGHYDFZQYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)50-37-38(35-36-43(41)50)62(55-31-13-8-23-46(55)47-26-15-34-58-59(47)49-25-9-14-33-57(49)63-58)56-32-16-30-54-60(56)48-24-7-12-29-53(48)61(54)51-27-10-5-21-44(51)45-22-6-11-28-52(45)61/h1-37H.
What are the key properties of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-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-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 130308861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).