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

C61H37NS — CID 130308708

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C61H37NS/c1-2-16-45-43(14-1)44-15-3-4-17-46(44)53-36-40(32-34-47(45)53)62(39-30-28-38(29-31-39)42-22-13-27-59-60(42)52-21-8-12-26-58(52)63-59)41-33-35-51-50-20-7-11-25-56(50)61(57(51)37-41)54-23-9-5-18-48(54)49-19-6-10-24-55(49)61/h1-37H
InChIKeyWLISPKGBPSRFHT-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

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

N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130308708) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID130308708
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C61H37NS/c1-2-16-45-43(14-1)44-15-3-4-17-46(44)53-36-40(32-34-47(45)53)62(39-30-28-38(29-31-39)42-22-13-27-59-60(42)52-21-8-12-26-58(52)63-59)41-33-35-51-50-20-7-11-25-56(50)61(57(51)37-41)54-23-9-5-18-48(54)49-19-6-10-24-55(49)61/h1-37H
InChIKeyWLISPKGBPSRFHT-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-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309214
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477752
bis(N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-amine);bis(N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine)
CID 159889850
N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308450
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
N-phenyl-N-triphenylen-2-ylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-amine
CID 134551351
N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309223
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (CID 130308708) is N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is WLISPKGBPSRFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-16-45-43(14-1)44-15-3-4-17-46(44)53-36-40(32-34-47(45)53)62(39-30-28-38(29-31-39)42-22-13-27-59-60(42)52-21-8-12-26-58(52)63-59)41-33-35-51-50-20-7-11-25-56(50)61(57(51)37-41)54-23-9-5-18-48(54)49-19-6-10-24-55(49)61/h1-37H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
N-(4-dibenzothiophen-1-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-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).