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

C61H37NS — CID 130308634

IUPACN-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
SMILESc1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)52-37-38(35-36-43(41)52)62(56-32-13-8-24-47(56)50-27-15-28-51-48-25-9-14-34-58(48)63-60(50)51)57-33-16-26-49-46-23-7-12-31-55(46)61(59(49)57)53-29-10-5-21-44(53)45-22-6-11-30-54(45)61/h1-37H
InChIKeyPXVBQPCBFGUWLA-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

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

N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine (PubChem CID 130308634) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine.

Molecular Properties

Compound NameN-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
PubChem CID130308634
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
SMILESc1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)52-37-38(35-36-43(41)52)62(56-32-13-8-24-47(56)50-27-15-28-51-48-25-9-14-34-58(48)63-60(50)51)57-33-16-26-49-46-23-7-12-31-55(46)61(59(49)57)53-29-10-5-21-44(53)45-22-6-11-30-54(45)61/h1-37H
InChIKeyPXVBQPCBFGUWLA-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

3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 138728990
N-[2-(2-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308422
N-(3-dibenzothiophen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308639
3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 158833801
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308649
N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308426
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168790604
N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308696
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308789
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine?
The IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine (CID 130308634) is N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine.
What is the SMILES notation for N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine?
The canonical SMILES for N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine is c1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine?
The InChIKey is PXVBQPCBFGUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-19-41-39(17-1)40-18-3-4-20-42(40)52-37-38(35-36-43(41)52)62(56-32-13-8-24-47(56)50-27-15-28-51-48-25-9-14-34-58(48)63-60(50)51)57-33-16-26-49-46-23-7-12-31-55(46)61(59(49)57)53-29-10-5-21-44(53)45-22-6-11-30-54(45)61/h1-37H.
What are the key properties of N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine?
N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-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-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine is sourced from PubChem (CID 130308634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).