N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine

C58H37NOS2 — CID 162771384

IUPACN-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4sc5ccccc5c34)c3cccc4sc5cc6c(cc5c34)-c3ccccc3C63c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C58H37NOS2/c1-57(2)41-18-6-3-15-35(41)37-30-29-34(31-45(37)57)59(47-22-13-27-52-55(47)38-17-5-12-26-51(38)61-52)48-23-14-28-53-56(48)40-32-39-36-16-4-7-19-42(36)58(46(39)33-54(40)62-53)43-20-8-10-24-49(43)60-50-25-11-9-21-44(50)58/h3-33H,1-2H3
InChIKeySFBSFCIPUAHZAV-UHFFFAOYSA-N
MW828.07 g/mol
LogP16.67
Rot. Bonds3

About N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine

N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine (PubChem CID 162771384) has the molecular formula C58H37NOS2 and a molecular weight of 828.07 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
PubChem CID162771384
Molecular FormulaC58H37NOS2
Molecular Weight828.07 g/mol
Exact Mass827.23
IUPAC NameN-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4sc5ccccc5c34)c3cccc4sc5cc6c(cc5c34)-c3ccccc3C63c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C58H37NOS2/c1-57(2)41-18-6-3-15-35(41)37-30-29-34(31-45(37)57)59(47-22-13-27-52-55(47)38-17-5-12-26-51(38)61-52)48-23-14-28-53-56(48)40-32-39-36-16-4-7-19-42(36)58(46(39)33-54(40)62-53)43-20-8-10-24-49(43)60-50-25-11-9-21-44(50)58/h3-33H,1-2H3
InChIKeySFBSFCIPUAHZAV-UHFFFAOYSA-N
XLogP16.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.07
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-N-phenyl-N-(2-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-ylphenyl)fluoren-2-amine
CID 162771521
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90154222
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
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174286114
N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-1'-ylspiro[fluorene-9,9'-xanthene]-2'-amine;N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-2'-amine;N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-3'-amine
CID 158190990
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463448
N-dibenzofuran-2-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 162771338
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174286860
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463375
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 176763170
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

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine (CID 162771384) is N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc4sc5ccccc5c34)c3cccc4sc5cc6c(cc5c34)-c3ccccc3C63c4ccccc4Oc4ccccc43)cc21.
What is the InChIKey of N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine?
The InChIKey is SFBSFCIPUAHZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NOS2/c1-57(2)41-18-6-3-15-35(41)37-30-29-34(31-45(37)57)59(47-22-13-27-52-55(47)38-17-5-12-26-51(38)61-52)48-23-14-28-53-56(48)40-32-39-36-16-4-7-19-42(36)58(46(39)33-54(40)62-53)43-20-8-10-24-49(43)60-50-25-11-9-21-44(50)58/h3-33H,1-2H3.
What are the key properties of N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine?
N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine has a molecular weight of 828.07 g/mol, XLogP of 16.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine is sourced from PubChem (CID 162771384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).