N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

C49H37NS — CID 166508657

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4c(c3)C3(CC5CCC3C5)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C49H37NS/c1-2-8-33(9-3-1)34-15-21-38(22-16-34)50(39-23-17-35(18-24-39)36-19-27-48-44(29-36)43-11-5-7-13-47(43)51-48)40-25-26-42-41-10-4-6-12-45(41)49(46(42)30-40)31-32-14-20-37(49)28-32/h1-13,15-19,21-27,29-30,32,37H,14,20,28,31H2
InChIKeyKPNISPCMWGARLH-UHFFFAOYSA-N
MW671.91 g/mol
LogP13.94
Rot. Bonds5

About N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (PubChem CID 166508657) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
PubChem CID166508657
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4c(c3)C3(CC5CCC3C5)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C49H37NS/c1-2-8-33(9-3-1)34-15-21-38(22-16-34)50(39-23-17-35(18-24-39)36-19-27-48-44(29-36)43-11-5-7-13-47(43)51-48)40-25-26-42-41-10-4-6-12-45(41)49(46(42)30-40)31-32-14-20-37(49)28-32/h1-13,15-19,21-27,29-30,32,37H,14,20,28,31H2
InChIKeyKPNISPCMWGARLH-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-phenyl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 166508773
N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
CID 166508563
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-(2-phenylphenyl)-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-2-amine
CID 166508757
N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-2-ylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-amine
CID 166508585
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)phenanthren-2-amine
CID 166508480
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508547
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
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N,2-diphenyl-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 166508564
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (CID 166508657) is N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4c(c3)C3(CC5CCC3C5)c3ccccc3-4)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The InChIKey is KPNISPCMWGARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NS/c1-2-8-33(9-3-1)34-15-21-38(22-16-34)50(39-23-17-35(18-24-39)36-19-27-48-44(29-36)43-11-5-7-13-47(43)51-48)40-25-26-42-41-10-4-6-12-45(41)49(46(42)30-40)31-32-14-20-37(49)28-32/h1-13,15-19,21-27,29-30,32,37H,14,20,28,31H2.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-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-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 166508657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).