N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine

C53H41NS — CID 155649906

IUPACN-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
SMILESc1cc(C2c3ccccc3-c3ccccc32)cc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C53H41NS/c1-3-16-46-40(12-1)41-13-2-4-17-47(41)52(46)34-10-9-11-37(29-34)54(39-21-23-45-44-15-6-8-19-50(44)55-51(45)31-39)38-20-22-43-42-14-5-7-18-48(42)53(49(43)30-38)35-25-32-24-33(27-35)28-36(53)26-32/h1-23,29-33,35-36,52H,24-28H2
InChIKeyVUDVWSJJNRRFDB-UHFFFAOYSA-N
MW723.99 g/mol
LogP14.41
Rot. Bonds4

About N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine

N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine (PubChem CID 155649906) has the molecular formula C53H41NS and a molecular weight of 723.99 g/mol. Its IUPAC name is N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
PubChem CID155649906
Molecular FormulaC53H41NS
Molecular Weight723.99 g/mol
Exact Mass723.30
IUPAC NameN-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
SMILESc1cc(C2c3ccccc3-c3ccccc32)cc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C53H41NS/c1-3-16-46-40(12-1)41-13-2-4-17-47(41)52(46)34-10-9-11-37(29-34)54(39-21-23-45-44-15-6-8-19-50(44)55-51(45)31-39)38-20-22-43-42-14-5-7-18-48(42)53(49(43)30-38)35-25-32-24-33(27-35)28-36(53)26-32/h1-23,29-33,35-36,52H,24-28H2
InChIKeyVUDVWSJJNRRFDB-UHFFFAOYSA-N
XLogP14.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
CID 170085177
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
N-[3-(9H-fluoren-9-yl)phenyl]-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573645
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 155399719
N-[4-(9H-fluoren-9-yl)phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)naphthalen-2-amine;N-naphthalen-2-yl-9-phenyl-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)carbazol-2-amine;N-naphthalen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 163673902
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-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
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-(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
N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
CID 176594932

Frequently Asked Questions

What is the IUPAC name of N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The IUPAC name of N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine (CID 155649906) is N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine.
What is the SMILES notation for N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The canonical SMILES for N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine is c1cc(C2c3ccccc3-c3ccccc32)cc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The InChIKey is VUDVWSJJNRRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41NS/c1-3-16-46-40(12-1)41-13-2-4-17-47(41)52(46)34-10-9-11-37(29-34)54(39-21-23-45-44-15-6-8-19-50(44)55-51(45)31-39)38-20-22-43-42-14-5-7-18-48(42)53(49(43)30-38)35-25-32-24-33(27-35)28-36(53)26-32/h1-23,29-33,35-36,52H,24-28H2.
What are the key properties of N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine has a molecular weight of 723.99 g/mol, XLogP of 14.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine is sourced from PubChem (CID 155649906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).