N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline

C55H37NS — CID 130380191

IUPACN,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline
SMILESC1=CCC2C(=C1)C1(c3ccccc3-c3ccc4sc5ccccc5c4c31)c1c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cccc12
InChIInChI=1S/C55H37NS/c1-3-14-36(15-4-1)37-26-30-40(31-27-37)56(39-16-5-2-6-17-39)41-32-28-38(29-33-41)42-21-13-22-45-43-18-7-10-23-48(43)55(53(42)45)49-24-11-8-19-44(49)46-34-35-51-52(54(46)55)47-20-9-12-25-50(47)57-51/h1-17,19-35,43H,18H2
InChIKeyUPISCZCKPOEOII-UHFFFAOYSA-N
MW743.98 g/mol
LogP15.16
Rot. Bonds5

About N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline

N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline (PubChem CID 130380191) has the molecular formula C55H37NS and a molecular weight of 743.98 g/mol. Its IUPAC name is N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline
PubChem CID130380191
Molecular FormulaC55H37NS
Molecular Weight743.98 g/mol
Exact Mass743.26
IUPAC NameN,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline
SMILESC1=CCC2C(=C1)C1(c3ccccc3-c3ccc4sc5ccccc5c4c31)c1c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cccc12
InChIInChI=1S/C55H37NS/c1-3-14-36(15-4-1)37-26-30-40(31-27-37)56(39-16-5-2-6-17-39)41-32-28-38(29-33-41)42-21-13-22-45-43-18-7-10-23-48(43)55(53(42)45)49-24-11-8-19-44(49)46-34-35-51-52(54(46)55)47-20-9-12-25-50(47)57-51/h1-17,19-35,43H,18H2
InChIKeyUPISCZCKPOEOII-UHFFFAOYSA-N
XLogP15.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.98
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-spiro[4,4a-dihydrofluorene-9,9'-fluorene]-1'-ylbenzene-1,4-diamine
CID 71249416
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839391
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477752
N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 153300486
N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
N,4-diphenyl-N-[4-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]phenyl]aniline
CID 130380030
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-3-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 167177079
N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine
CID 134551407
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168807272
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
CID 161406225

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline?
The IUPAC name of N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline (CID 130380191) is N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline.
What is the SMILES notation for N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline?
The canonical SMILES for N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline is C1=CCC2C(=C1)C1(c3ccccc3-c3ccc4sc5ccccc5c4c31)c1c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cccc12.
What is the InChIKey of N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline?
The InChIKey is UPISCZCKPOEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37NS/c1-3-14-36(15-4-1)37-26-30-40(31-27-37)56(39-16-5-2-6-17-39)41-32-28-38(29-33-41)42-21-13-22-45-43-18-7-10-23-48(43)55(53(42)45)49-24-11-8-19-44(49)46-34-35-51-52(54(46)55)47-20-9-12-25-50(47)57-51/h1-17,19-35,43H,18H2.
What are the key properties of N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline?
N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline has a molecular weight of 743.98 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-(4-spiro[4b,5-dihydrofluorene-9,12'-fluoreno[2,1-b][1]benzothiole]-1-ylphenyl)aniline is sourced from PubChem (CID 130380191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).