N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine

C58H45NO2S2 — CID 159080191

IUPACN-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45NO2S2/c60-63(61)56-13-7-5-11-52(56)58(45-31-37-30-38(33-45)34-46(58)32-37)53-29-27-49(36-57(53)63)59(47-23-18-42(19-24-47)41-16-14-40(15-17-41)39-8-2-1-3-9-39)48-25-20-43(21-26-48)44-22-28-51-50-10-4-6-12-54(50)62-55(51)35-44/h1-29,35-38,45-46H,30-34H2
InChIKeyJPDIGROHCSKDCU-UHFFFAOYSA-N
MW852.14 g/mol
LogP15.41
Rot. Bonds6

About N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine

N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 159080191) has the molecular formula C58H45NO2S2 and a molecular weight of 852.14 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID159080191
Molecular FormulaC58H45NO2S2
Molecular Weight852.14 g/mol
Exact Mass851.29
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45NO2S2/c60-63(61)56-13-7-5-11-52(56)58(45-31-37-30-38(33-45)34-46(58)32-37)53-29-27-49(36-57(53)63)59(47-23-18-42(19-24-47)41-16-14-40(15-17-41)39-8-2-1-3-9-39)48-25-20-43(21-26-48)44-22-28-51-50-10-4-6-12-54(50)62-55(51)35-44/h1-29,35-38,45-46H,30-34H2
InChIKeyJPDIGROHCSKDCU-UHFFFAOYSA-N
XLogP15.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.14
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158756282
N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158173970
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387
N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;methane;N-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163650615
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
N-(3,4-diphenylphenyl)-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 163486217
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 159080191) is N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine is O=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is JPDIGROHCSKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NO2S2/c60-63(61)56-13-7-5-11-52(56)58(45-31-37-30-38(33-45)34-46(58)32-37)53-29-27-49(36-57(53)63)59(47-23-18-42(19-24-47)41-16-14-40(15-17-41)39-8-2-1-3-9-39)48-25-20-43(21-26-48)44-22-28-51-50-10-4-6-12-54(50)62-55(51)35-44/h1-29,35-38,45-46H,30-34H2.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine?
N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine has a molecular weight of 852.14 g/mol, XLogP of 15.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 159080191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).