N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine

C49H37NS — CID 166508563

IUPACN-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C5(CC7CCC5C7)c5ccccc5-6)ccc34)cc2)cc1
InChIInChI=1S/C49H37NS/c1-3-9-33(10-4-1)34-16-21-39(22-17-34)50(38-11-5-2-6-12-38)40-23-26-44-43-25-19-36(29-47(43)51-48(44)30-40)35-18-24-42-41-13-7-8-14-45(41)49(46(42)28-35)31-32-15-20-37(49)27-32/h1-14,16-19,21-26,28-30,32,37H,15,20,27,31H2
InChIKeyKFSKLOHWMCUKSB-UHFFFAOYSA-N
MW671.91 g/mol
LogP13.94
Rot. Bonds5

About N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine

N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine (PubChem CID 166508563) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
PubChem CID166508563
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC NameN-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C5(CC7CCC5C7)c5ccccc5-6)ccc34)cc2)cc1
InChIInChI=1S/C49H37NS/c1-3-9-33(10-4-1)34-16-21-39(22-17-34)50(38-11-5-2-6-12-38)40-23-26-44-43-25-19-36(29-47(43)51-48(44)30-40)35-18-24-42-41-13-7-8-14-45(41)49(46(42)28-35)31-32-15-20-37(49)27-32/h1-14,16-19,21-26,28-30,32,37H,15,20,27,31H2
InChIKeyKFSKLOHWMCUKSB-UHFFFAOYSA-N
XLogP13.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508657
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)phenyl]aniline
CID 166508560
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)phenanthren-2-amine
CID 166508480
N-phenyl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 166508773
N,2-diphenyl-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 166508564
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508547
N-phenyl-N-(2-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508502
N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722805
9,9-dimethyl-N,N-bis(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylfluoren-2-amine
CID 166508588
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-[2-(2-phenylphenyl)phenyl]-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 170118198
N-(2-phenylphenyl)-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-2-amine
CID 166508757
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217106

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine (CID 166508563) is N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C5(CC7CCC5C7)c5ccccc5-6)ccc34)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
The InChIKey is KFSKLOHWMCUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NS/c1-3-9-33(10-4-1)34-16-21-39(22-17-34)50(38-11-5-2-6-12-38)40-23-26-44-43-25-19-36(29-47(43)51-48(44)30-40)35-18-24-42-41-13-7-8-14-45(41)49(46(42)28-35)31-32-15-20-37(49)27-32/h1-14,16-19,21-26,28-30,32,37H,15,20,27,31H2.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine?
N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine has a molecular weight of 671.91 g/mol, XLogP of 13.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine is sourced from PubChem (CID 166508563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).