5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine

C51H37NS — CID 163273052

IUPAC5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine
SMILESCS1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C51H37NS/c1-53(2)48-26-13-9-19-40(48)41-32-31-37(33-49(41)53)52(36-29-27-35(28-30-36)34-15-4-3-5-16-34)47-25-14-24-46-50(47)42-20-8-12-23-45(42)51(46)43-21-10-6-17-38(43)39-18-7-11-22-44(39)51/h3-33H,1-2H3
InChIKeyJSGAJGROKUFPTF-UHFFFAOYSA-N
MW695.93 g/mol
LogP13.63
Rot. Bonds4

About 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine

5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine (PubChem CID 163273052) has the molecular formula C51H37NS and a molecular weight of 695.93 g/mol. Its IUPAC name is 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine
PubChem CID163273052
Molecular FormulaC51H37NS
Molecular Weight695.93 g/mol
Exact Mass695.26
IUPAC Name5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine
SMILESCS1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C51H37NS/c1-53(2)48-26-13-9-19-40(48)41-32-31-37(33-49(41)53)52(36-29-27-35(28-30-36)34-15-4-3-5-16-34)47-25-14-24-46-50(47)42-20-8-12-23-45(42)51(46)43-21-10-6-17-38(43)39-18-7-11-22-44(39)51/h3-33H,1-2H3
InChIKeyJSGAJGROKUFPTF-UHFFFAOYSA-N
XLogP13.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-methylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 121285757
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 167177057
CID 118153763
CID 118153763
2-N'-phenyl-4-N-(3-phenylphenyl)-2-N',4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915431
2-N'-phenyl-2-N'-(3-phenylphenyl)-4-N,4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915444
N-(3,5-diphenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129266510
9,9-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-amine
CID 142481166
N-(9-methyl-9-phenylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177069
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129267118
9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-amine
CID 142481112
N-(9-methyl-9H-fluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 164802562
N-(9,9-dimethylfluoren-2-yl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 129267147

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine?
The IUPAC name of 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine (CID 163273052) is 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine is CS1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine?
The InChIKey is JSGAJGROKUFPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NS/c1-53(2)48-26-13-9-19-40(48)41-32-31-37(33-49(41)53)52(36-29-27-35(28-30-36)34-15-4-3-5-16-34)47-25-14-24-46-50(47)42-20-8-12-23-45(42)51(46)43-21-10-6-17-38(43)39-18-7-11-22-44(39)51/h3-33H,1-2H3.
What are the key properties of 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine?
5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine has a molecular weight of 695.93 g/mol, XLogP of 13.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 163273052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).