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

C67H41NS — CID 130308860

IUPACN-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
SMILESc1cc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C67H41NS/c1-2-19-50-48(17-1)49-18-3-4-20-51(49)57-41-47(36-37-52(50)57)68(46-34-31-42(32-35-46)43-15-13-16-44(39-43)45-33-38-65-58(40-45)55-23-8-12-30-64(55)69-65)63-29-14-28-62-66(63)56-24-7-11-27-61(56)67(62)59-25-9-5-21-53(59)54-22-6-10-26-60(54)67/h1-41H
InChIKeyKQBOPAIFKJDODY-UHFFFAOYSA-N
MW892.14 g/mol
LogP18.66
Rot. Bonds5

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

N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (PubChem CID 130308860) has the molecular formula C67H41NS and a molecular weight of 892.14 g/mol. Its IUPAC name is N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
PubChem CID130308860
Molecular FormulaC67H41NS
Molecular Weight892.14 g/mol
Exact Mass891.30
IUPAC NameN-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
SMILESc1cc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C67H41NS/c1-2-19-50-48(17-1)49-18-3-4-20-51(49)57-41-47(36-37-52(50)57)68(46-34-31-42(32-35-46)43-15-13-16-44(39-43)45-33-38-65-58(40-45)55-23-8-12-30-64(55)69-65)63-29-14-28-62-66(63)56-24-7-11-27-61(56)67(62)59-25-9-5-21-53(59)54-22-6-10-26-60(54)67/h1-41H
InChIKeyKQBOPAIFKJDODY-UHFFFAOYSA-N
XLogP18.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.14
LogP ≤ 518.66
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-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308649
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177911
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine;N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine;N-(2-dibenzothiophen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 159587313
N-[4-(3,5-diphenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308524
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424565
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
N-(3-dibenzothiophen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308639
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424569
4-N-dibenzofuran-2-yl-2-N'-dibenzothiophen-2-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-dibenzothiophen-2-yl-2-N',4-N-diphenyl-2-N'-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine;4-N-dibenzothiophen-2-yl-2-N',4-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine;2-N',4-N-di(dibenzofuran-2-yl)-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 158402025
N-(2-dibenzothiophen-2-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 166663845

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (CID 130308860) is N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is c1cc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc(-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is KQBOPAIFKJDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41NS/c1-2-19-50-48(17-1)49-18-3-4-20-51(49)57-41-47(36-37-52(50)57)68(46-34-31-42(32-35-46)43-15-13-16-44(39-43)45-33-38-65-58(40-45)55-23-8-12-30-64(55)69-65)63-29-14-28-62-66(63)56-24-7-11-27-61(56)67(62)59-25-9-5-21-53(59)54-22-6-10-26-60(54)67/h1-41H.
What are the key properties of N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 892.14 g/mol, XLogP of 18.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 130308860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).