N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

C49H31NS — CID 171401993

IUPACN,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4sc5ccccc5c4c(N(c4ccccc4)c4ccccc4)c2-3)cc1
InChIInChI=1S/C49H31NS/c1-4-16-32(17-5-1)33-28-29-38-42(30-33)49(40-25-13-10-22-36(40)37-23-11-14-26-41(37)49)43-31-45-47(39-24-12-15-27-44(39)51-45)48(46(38)43)50(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-31H
InChIKeySYRHHLGPCQWHBQ-UHFFFAOYSA-N
MW665.86 g/mol
LogP13.53
Rot. Bonds4

About N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (PubChem CID 171401993) has the molecular formula C49H31NS and a molecular weight of 665.86 g/mol. Its IUPAC name is N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.

Molecular Properties

Compound NameN,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
PubChem CID171401993
Molecular FormulaC49H31NS
Molecular Weight665.86 g/mol
Exact Mass665.22
IUPAC NameN,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4sc5ccccc5c4c(N(c4ccccc4)c4ccccc4)c2-3)cc1
InChIInChI=1S/C49H31NS/c1-4-16-32(17-5-1)33-28-29-38-42(30-33)49(40-25-13-10-22-36(40)37-23-11-14-26-41(37)49)43-31-45-47(39-24-12-15-27-44(39)51-45)48(46(38)43)50(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-31H
InChIKeySYRHHLGPCQWHBQ-UHFFFAOYSA-N
XLogP13.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401587
2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171402081
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
CID 171402184
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N,4-diphenyl-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline
CID 159227024
2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
CID 168774981
N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
CID 134530054
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477752

Frequently Asked Questions

What is the IUPAC name of N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The IUPAC name of N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (CID 171401993) is N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.
What is the SMILES notation for N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The canonical SMILES for N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4sc5ccccc5c4c(N(c4ccccc4)c4ccccc4)c2-3)cc1.
What is the InChIKey of N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The InChIKey is SYRHHLGPCQWHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS/c1-4-16-32(17-5-1)33-28-29-38-42(30-33)49(40-25-13-10-22-36(40)37-23-11-14-26-41(37)49)43-31-45-47(39-24-12-15-27-44(39)51-45)48(46(38)43)50(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-31H.
What are the key properties of N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine has a molecular weight of 665.86 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is sourced from PubChem (CID 171401993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).