N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine

C58H43NOS — CID 156568022

IUPACN-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5cc(-c6ccc7c(c6)-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc5c4c3)cc2)cc1
InChIInChI=1S/C58H43NOS/c1-2-8-37(9-3-1)38-14-18-43(19-15-38)59(45-20-23-49-48-11-5-7-13-56(48)61-57(49)34-45)44-21-25-54-51(33-44)47-22-16-40(32-55(47)60-54)39-17-24-53-50(31-39)46-10-4-6-12-52(46)58(53)41-27-35-26-36(29-41)30-42(58)28-35/h1-25,31-36,41-42H,26-30H2
InChIKeyUXMWHIBYTMSVAG-UHFFFAOYSA-N
MW802.06 g/mol
LogP16.48
Rot. Bonds5

About N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine

N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine (PubChem CID 156568022) has the molecular formula C58H43NOS and a molecular weight of 802.06 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
PubChem CID156568022
Molecular FormulaC58H43NOS
Molecular Weight802.06 g/mol
Exact Mass801.31
IUPAC NameN-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5cc(-c6ccc7c(c6)-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc5c4c3)cc2)cc1
InChIInChI=1S/C58H43NOS/c1-2-8-37(9-3-1)38-14-18-43(19-15-38)59(45-20-23-49-48-11-5-7-13-56(48)61-57(49)34-45)44-21-25-54-51(33-44)47-22-16-40(32-55(47)60-54)39-17-24-53-50(31-39)46-10-4-6-12-52(46)58(53)41-27-35-26-36(29-41)30-42(58)28-35/h1-25,31-36,41-42H,26-30H2
InChIKeyUXMWHIBYTMSVAG-UHFFFAOYSA-N
XLogP16.48
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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,N-bis(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-dibenzofuran-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine;N-dibenzothiophen-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine;methane
CID 163636207
N-dibenzofuran-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 159274330
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,N-diphenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163764873
N-naphthalen-1-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-1'-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-2-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-3-amine
CID 161073329
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573683
N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine
CID 156573793
N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-3-amine
CID 163870746
9,9-dimethyl-N-(2-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]fluoren-2-amine;N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)dibenzothiophen-2-amine;N-(4-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 158275834
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158696745
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine;N-dibenzofuran-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzothiophen-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 163969722

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine (CID 156568022) is N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5cc(-c6ccc7c(c6)-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc5c4c3)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine?
The InChIKey is UXMWHIBYTMSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NOS/c1-2-8-37(9-3-1)38-14-18-43(19-15-38)59(45-20-23-49-48-11-5-7-13-56(48)61-57(49)34-45)44-21-25-54-51(33-44)47-22-16-40(32-55(47)60-54)39-17-24-53-50(31-39)46-10-4-6-12-52(46)58(53)41-27-35-26-36(29-41)30-42(58)28-35/h1-25,31-36,41-42H,26-30H2.
What are the key properties of N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine?
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine has a molecular weight of 802.06 g/mol, XLogP of 16.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine is sourced from PubChem (CID 156568022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).