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

C58H46N2O2S — CID 158173970

IUPACN-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H46N2O2S/c61-63(62)56-23-9-6-20-52(56)58(44-31-38-30-39(33-44)34-45(58)32-38)53-29-28-49(37-57(53)63)59(47-16-10-14-42(35-47)40-12-2-1-3-13-40)46-26-24-41(25-27-46)43-15-11-17-48(36-43)60-54-21-7-4-18-50(54)51-19-5-8-22-55(51)60/h1-29,35-39,44-45H,30-34H2
InChIKeyFWFYASHOGSPALO-UHFFFAOYSA-N
MW835.09 g/mol
LogP14.48
Rot. Bonds6

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

N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 158173970) has the molecular formula C58H46N2O2S and a molecular weight of 835.09 g/mol. Its IUPAC name is N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID158173970
Molecular FormulaC58H46N2O2S
Molecular Weight835.09 g/mol
Exact Mass834.33
IUPAC NameN-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H46N2O2S/c61-63(62)56-23-9-6-20-52(56)58(44-31-38-30-39(33-44)34-45(58)32-38)53-29-28-49(37-57(53)63)59(47-16-10-14-42(35-47)40-12-2-1-3-13-40)46-26-24-41(25-27-46)43-15-11-17-48(36-43)60-54-21-7-4-18-50(54)51-19-5-8-22-55(51)60/h1-29,35-39,44-45H,30-34H2
InChIKeyFWFYASHOGSPALO-UHFFFAOYSA-N
XLogP14.48
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.09
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 159080191
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158756282
N-(3-carbazol-9-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)naphthalen-2-amine
CID 156568213
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,2'-adamantane]-10-amine
CID 158256147
CID 159039073
CID 159039073
N-(4-carbazol-9-ylphenyl)-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine;N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-xanthene]-2'-amine
CID 161459182
9-phenyl-N,N-bis(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine
CID 156568218
3-(3-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;4-(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-phenylaniline;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 161304112
3-(3-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;3-(4-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;3-(3-carbazol-9-ylphenyl)-N-phenyl-N-(4-phenylphenyl)aniline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158440650
N,9-diphenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine
CID 156568137
9-phenyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)carbazol-3-amine
CID 156573696
N-(4-naphthalen-2-ylphenyl)-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine
CID 156573561

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 158173970) is N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is O=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is FWFYASHOGSPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2O2S/c61-63(62)56-23-9-6-20-52(56)58(44-31-38-30-39(33-44)34-45(58)32-38)53-29-28-49(37-57(53)63)59(47-16-10-14-42(35-47)40-12-2-1-3-13-40)46-26-24-41(25-27-46)43-15-11-17-48(36-43)60-54-21-7-4-18-50(54)51-19-5-8-22-55(51)60/h1-29,35-39,44-45H,30-34H2.
What are the key properties of N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine has a molecular weight of 835.09 g/mol, XLogP of 14.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 158173970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).