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

C49H31NS — CID 126538536

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H31NS/c1-2-14-33(15-3-1)50(34-30-28-32(29-31-34)35-20-12-27-46-47(35)39-19-7-11-26-45(39)51-46)44-25-13-24-43-48(44)38-18-6-10-23-42(38)49(43)40-21-8-4-16-36(40)37-17-5-9-22-41(37)49/h1-31H
InChIKeyGMESSIKAAHFMHD-UHFFFAOYSA-N
MW665.86 g/mol
LogP13.53
Rot. Bonds4

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

N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine (PubChem CID 126538536) has the molecular formula C49H31NS and a molecular weight of 665.86 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
PubChem CID126538536
Molecular FormulaC49H31NS
Molecular Weight665.86 g/mol
Exact Mass665.22
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H31NS/c1-2-14-33(15-3-1)50(34-30-28-32(29-31-34)35-20-12-27-46-47(35)39-19-7-11-26-45(39)51-46)44-25-13-24-43-48(44)38-18-6-10-23-42(38)49(43)40-21-8-4-16-36(40)37-17-5-9-22-41(37)49/h1-31H
InChIKeyGMESSIKAAHFMHD-UHFFFAOYSA-N
XLogP13.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
CID 164956471
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 168767241
2-N-dibenzothiophen-1-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,2-diamine
CID 166960048
N-(4-dibenzothiophen-1-ylphenyl)-9,9-diphenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 170302327
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167087126
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 172545021
N-(4-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 158436441

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine (CID 126538536) is N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine is c1ccc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is GMESSIKAAHFMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS/c1-2-14-33(15-3-1)50(34-30-28-32(29-31-34)35-20-12-27-46-47(35)39-19-7-11-26-45(39)51-46)44-25-13-24-43-48(44)38-18-6-10-23-42(38)49(43)40-21-8-4-16-36(40)37-17-5-9-22-41(37)49/h1-31H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine?
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 665.86 g/mol, XLogP of 13.53, 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-phenyl-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 126538536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).