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

C58H39NS — CID 170138695

IUPACN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)cccc21
InChIInChI=1S/C58H39NS/c1-57(2)46-25-9-6-22-45(46)55-43(23-15-29-50(55)57)41-20-7-13-30-52(41)59(53-31-16-24-44-42-21-8-14-32-54(42)60-56(44)53)36-33-34-40-39-19-5-12-28-49(39)58(51(40)35-36)47-26-10-3-17-37(47)38-18-4-11-27-48(38)58/h3-35H,1-2H3
InChIKeyKHFGBWVTZNDMFW-UHFFFAOYSA-N
MW782.02 g/mol
LogP15.84
Rot. Bonds4

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

N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine (PubChem CID 170138695) has the molecular formula C58H39NS and a molecular weight of 782.02 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
PubChem CID170138695
Molecular FormulaC58H39NS
Molecular Weight782.02 g/mol
Exact Mass781.28
IUPAC NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)cccc21
InChIInChI=1S/C58H39NS/c1-57(2)46-25-9-6-22-45(46)55-43(23-15-29-50(55)57)41-20-7-13-30-52(41)59(53-31-16-24-44-42-21-8-14-32-54(42)60-56(44)53)36-33-34-40-39-19-5-12-28-49(39)58(51(40)35-36)47-26-10-3-17-37(47)38-18-4-11-27-48(38)58/h3-35H,1-2H3
InChIKeyKHFGBWVTZNDMFW-UHFFFAOYSA-N
XLogP15.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.02
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9-methyl-9-phenylfluoren-2-yl)dibenzothiophen-4-amine
CID 170138694
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 139568162
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-16-amine
CID 138581679
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine
CID 163701343
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
2-N'-dibenzothiophen-4-yl-2-N'-(9,9-dimethylfluoren-2-yl)-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791436
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-phenyldibenzothiophen-3-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159294805

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine (CID 170138695) is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine is CC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)cccc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The InChIKey is KHFGBWVTZNDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NS/c1-57(2)46-25-9-6-22-45(46)55-43(23-15-29-50(55)57)41-20-7-13-30-52(41)59(53-31-16-24-44-42-21-8-14-32-54(42)60-56(44)53)36-33-34-40-39-19-5-12-28-49(39)58(51(40)35-36)47-26-10-3-17-37(47)38-18-4-11-27-48(38)58/h3-35H,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine has a molecular weight of 782.02 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 170138695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).