N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine

C51H31NS2 — CID 134551503

IUPACN-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C51H31NS2/c1-2-14-34(15-3-1)52(36-26-27-40-39-19-6-10-23-46(39)53-48(40)31-36)35-16-12-13-32(29-35)33-25-28-45-42(30-33)49-41-20-7-11-24-47(41)54-50(49)51(45)43-21-8-4-17-37(43)38-18-5-9-22-44(38)51/h1-31H
InChIKeyZATWDKWPBLAEET-UHFFFAOYSA-N
MW721.95 g/mol
LogP14.75
Rot. Bonds4

About N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine

N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine (PubChem CID 134551503) has the molecular formula C51H31NS2 and a molecular weight of 721.95 g/mol. Its IUPAC name is N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
PubChem CID134551503
Molecular FormulaC51H31NS2
Molecular Weight721.95 g/mol
Exact Mass721.19
IUPAC NameN-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C51H31NS2/c1-2-14-34(15-3-1)52(36-26-27-40-39-19-6-10-23-46(39)53-48(40)31-36)35-16-12-13-32(29-35)33-25-28-45-42(30-33)49-41-20-7-11-24-47(41)54-50(49)51(45)43-21-8-4-17-37(43)38-18-5-9-22-44(38)51/h1-31H
InChIKeyZATWDKWPBLAEET-UHFFFAOYSA-N
XLogP14.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839988
1-N,1-N,4-N-triphenyl-4-N-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylbenzene-1,4-diamine
CID 134551493
N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
CID 134530054
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline
CID 134530053
2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529809
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
CID 167177532
2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791324

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine (CID 134551503) is N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine is c1ccc(N(c2cccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is ZATWDKWPBLAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NS2/c1-2-14-34(15-3-1)52(36-26-27-40-39-19-6-10-23-46(39)53-48(40)31-36)35-16-12-13-32(29-35)33-25-28-45-42(30-33)49-41-20-7-11-24-47(41)54-50(49)51(45)43-21-8-4-17-37(43)38-18-5-9-22-44(38)51/h1-31H.
What are the key properties of N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine?
N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 721.95 g/mol, XLogP of 14.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 134551503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).