N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine

C63H42N2S — CID 134530054

IUPACN-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc4c3C3(c5ccccc5-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc53)c3sc5ccccc5c3-4)c2)cc1
InChIInChI=1S/C63H42N2S/c1-5-19-43(20-6-1)45-21-17-28-51(41-45)65(49-26-11-4-12-27-49)58-33-18-31-55-60-54-30-14-16-34-59(54)66-62(60)63(61(55)58)56-32-15-13-29-52(56)53-40-37-46(42-57(53)63)44-35-38-50(39-36-44)64(47-22-7-2-8-23-47)48-24-9-3-10-25-48/h1-42H
InChIKeyXDROLPGCXOIKGQ-UHFFFAOYSA-N
MW859.11 g/mol
LogP17.52
Rot. Bonds8

About N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine

N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine (PubChem CID 134530054) has the molecular formula C63H42N2S and a molecular weight of 859.11 g/mol. Its IUPAC name is N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine.

Molecular Properties

Compound NameN-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
PubChem CID134530054
Molecular FormulaC63H42N2S
Molecular Weight859.11 g/mol
Exact Mass858.31
IUPAC NameN-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc4c3C3(c5ccccc5-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc53)c3sc5ccccc5c3-4)c2)cc1
InChIInChI=1S/C63H42N2S/c1-5-19-43(20-6-1)45-21-17-28-51(41-45)65(49-26-11-4-12-27-49)58-33-18-31-55-60-54-30-14-16-34-59(54)66-62(60)63(61(55)58)56-32-15-13-29-52(56)53-40-37-46(42-57(53)63)44-35-38-50(39-36-44)64(47-22-7-2-8-23-47)48-24-9-3-10-25-48/h1-42H
InChIKeyXDROLPGCXOIKGQ-UHFFFAOYSA-N
XLogP17.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.11
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-naphthalen-1-yl-1-N,8-N'-diphenyl-8-N'-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-1,8'-diamine
CID 134530028
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-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
9-[4-[2-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-yl]phenyl]carbazole;N,N-diphenyl-4-[10'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]aniline;N,N-diphenyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine;N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
CID 161450078
2-N-naphthalen-1-yl-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529814
8-N'-(9,9-dimethylfluoren-2-yl)-4-N,4-N-diphenyl-8-N'-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4,8'-diamine;4-N,9-N'-dinaphthalen-2-yl-4-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4,9'-diamine;1-N,1-N-diphenyl-8-N'-(3-phenylphenyl)-8-N'-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-1,8'-diamine;methane
CID 157069733
N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
CID 134551503
1-N,1-N,4-N-triphenyl-4-N-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylbenzene-1,4-diamine
CID 134551493
9'-(4-carbazol-9-ylphenyl)-N,N-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-1-amine;4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline;methane
CID 159782771
8-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529815
2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529809
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine?
The IUPAC name of N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine (CID 134530054) is N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine.
What is the SMILES notation for N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine?
The canonical SMILES for N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine is c1ccc(-c2cccc(N(c3ccccc3)c3cccc4c3C3(c5ccccc5-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc53)c3sc5ccccc5c3-4)c2)cc1.
What is the InChIKey of N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine?
The InChIKey is XDROLPGCXOIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2S/c1-5-19-43(20-6-1)45-21-17-28-51(41-45)65(49-26-11-4-12-27-49)58-33-18-31-55-60-54-30-14-16-34-59(54)66-62(60)63(61(55)58)56-32-15-13-29-52(56)53-40-37-46(42-57(53)63)44-35-38-50(39-36-44)64(47-22-7-2-8-23-47)48-24-9-3-10-25-48/h1-42H.
What are the key properties of N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine?
N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine has a molecular weight of 859.11 g/mol, XLogP of 17.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine is sourced from PubChem (CID 134530054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).