N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine

C49H29NS3 — CID 162771361

IUPACN-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cccc3sc4cc5c(cc4c23)-c2ccccc2C52c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C49H29NS3/c1-2-13-30(14-3-1)50(31-25-26-34-33-16-5-9-21-42(33)51-46(34)27-31)41-20-12-24-45-48(41)36-28-35-32-15-4-6-17-37(32)49(40(35)29-47(36)53-45)38-18-7-10-22-43(38)52-44-23-11-8-19-39(44)49/h1-29H
InChIKeySANBQNXCXHZSNM-UHFFFAOYSA-N
MW727.98 g/mol
LogP14.72
Rot. Bonds3

About N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine

N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine (PubChem CID 162771361) has the molecular formula C49H29NS3 and a molecular weight of 727.98 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
PubChem CID162771361
Molecular FormulaC49H29NS3
Molecular Weight727.98 g/mol
Exact Mass727.15
IUPAC NameN-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cccc3sc4cc5c(cc4c23)-c2ccccc2C52c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C49H29NS3/c1-2-13-30(14-3-1)50(31-25-26-34-33-16-5-9-21-42(33)51-46(34)27-31)41-20-12-24-45-48(41)36-28-35-32-15-4-6-17-37(32)49(40(35)29-47(36)53-45)38-18-7-10-22-43(38)52-44-23-11-8-19-39(44)49/h1-29H
InChIKeySANBQNXCXHZSNM-UHFFFAOYSA-N
XLogP14.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-1-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine;N-dibenzothiophen-2-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine;N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 163884895
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
N-dibenzofuran-2-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 162771338
N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine
CID 166679005
N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-1-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-4-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 163669612
N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-2-amine;N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-3-amine;N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-4-amine
CID 163426378
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 166960069
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-1-amine
CID 156664835
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
7-N-(9-methyl-9-phenylfluoren-3-yl)-1-N,1-N-diphenyl-7-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophene-1,7-diamine
CID 166659193
N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 162771384
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174290586

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine (CID 162771361) is N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine is c1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cccc3sc4cc5c(cc4c23)-c2ccccc2C52c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine?
The InChIKey is SANBQNXCXHZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NS3/c1-2-13-30(14-3-1)50(31-25-26-34-33-16-5-9-21-42(33)51-46(34)27-31)41-20-12-24-45-48(41)36-28-35-32-15-4-6-17-37(32)49(40(35)29-47(36)53-45)38-18-7-10-22-43(38)52-44-23-11-8-19-39(44)49/h1-29H.
What are the key properties of N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine?
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine has a molecular weight of 727.98 g/mol, XLogP of 14.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine is sourced from PubChem (CID 162771361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).