N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine

C50H39NOS — CID 157136327

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)Oc2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccccc3c2)c1
InChIInChI=1S/C50H39NOS/c1-2-10-34-28-39(20-19-33(34)9-1)51(38-12-7-11-35(29-38)41-14-8-15-43-42-13-3-6-18-48(42)53-49(41)43)40-21-22-45-47(30-40)52-46-17-5-4-16-44(46)50(45)36-24-31-23-32(26-36)27-37(50)25-31/h1-22,28-32,36-37H,23-27H2
InChIKeyTYXDFUUVQBYOCD-UHFFFAOYSA-N
MW701.94 g/mol
LogP14.19
Rot. Bonds4

About N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine (PubChem CID 157136327) has the molecular formula C50H39NOS and a molecular weight of 701.94 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine
PubChem CID157136327
Molecular FormulaC50H39NOS
Molecular Weight701.94 g/mol
Exact Mass701.28
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)Oc2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccccc3c2)c1
InChIInChI=1S/C50H39NOS/c1-2-10-34-28-39(20-19-33(34)9-1)51(38-12-7-11-35(29-38)41-14-8-15-43-42-13-3-6-18-48(42)53-49(41)43)40-21-22-45-47(30-40)52-46-17-5-4-16-44(46)50(45)36-24-31-23-32(26-36)27-37(50)25-31/h1-22,28-32,36-37H,23-27H2
InChIKeyTYXDFUUVQBYOCD-UHFFFAOYSA-N
XLogP14.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163601569
N-[4-(2-dibenzofuran-1-ylphenyl)phenyl]-9',9'-dimethyl-N-(3-phenylphenyl)spiro[adamantane-2,10'-anthracene]-2'-amine;N-(3-dibenzothiophen-4-ylphenyl)-9',9'-dimethyl-N-naphthalen-2-ylspiro[adamantane-2,10'-anthracene]-2'-amine;N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-amine;N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-9',9'-dimethyl-N-(4-phenylphenyl)spiro[adamantane-2,10'-anthracene]-2'-amine
CID 161276170
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-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567511
N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
CID 158040151
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
4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170033676
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176596067
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
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
N-(4-dibenzofuran-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163702673

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine (CID 157136327) is N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)Oc2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine?
The InChIKey is TYXDFUUVQBYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39NOS/c1-2-10-34-28-39(20-19-33(34)9-1)51(38-12-7-11-35(29-38)41-14-8-15-43-42-13-3-6-18-48(42)53-49(41)43)40-21-22-45-47(30-40)52-46-17-5-4-16-44(46)50(45)36-24-31-23-32(26-36)27-37(50)25-31/h1-22,28-32,36-37H,23-27H2.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine has a molecular weight of 701.94 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine is sourced from PubChem (CID 157136327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).