N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine

C55H45NS — CID 170085177

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C55H45NS/c1-54(2)47-16-8-6-13-42(47)43-22-19-39(31-50(43)54)56(40-20-23-45-44-14-7-9-18-51(44)57-52(45)32-40)38-21-24-48-46(30-38)53-41(35-11-4-3-5-12-35)15-10-17-49(53)55(48)36-26-33-25-34(28-36)29-37(55)27-33/h3-24,30-34,36-37H,25-29H2,1-2H3
InChIKeyQXKIPMSZPAQUOH-UHFFFAOYSA-N
MW752.04 g/mol
LogP15.22
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine

N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine (PubChem CID 170085177) has the molecular formula C55H45NS and a molecular weight of 752.04 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
PubChem CID170085177
Molecular FormulaC55H45NS
Molecular Weight752.04 g/mol
Exact Mass751.33
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C55H45NS/c1-54(2)47-16-8-6-13-42(47)43-22-19-39(31-50(43)54)56(40-20-23-45-44-14-7-9-18-51(44)57-52(45)32-40)38-21-24-48-46(30-38)53-41(35-11-4-3-5-12-35)15-10-17-49(53)55(48)36-26-33-25-34(28-36)29-37(55)27-33/h3-24,30-34,36-37H,25-29H2,1-2H3
InChIKeyQXKIPMSZPAQUOH-UHFFFAOYSA-N
XLogP15.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.04
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085165
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)dibenzofuran-3-amine;N,4-diphenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)aniline;N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-3-amine
CID 159942017
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-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085916
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-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 171736050
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019
N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
CID 155649906
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine (CID 170085177) is N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)sc3ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine?
The InChIKey is QXKIPMSZPAQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45NS/c1-54(2)47-16-8-6-13-42(47)43-22-19-39(31-50(43)54)56(40-20-23-45-44-14-7-9-18-51(44)57-52(45)32-40)38-21-24-48-46(30-38)53-41(35-11-4-3-5-12-35)15-10-17-49(53)55(48)36-26-33-25-34(28-36)29-37(55)27-33/h3-24,30-34,36-37H,25-29H2,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine has a molecular weight of 752.04 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170085177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).