4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline

C63H40N2S — CID 134530053

IUPAC4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)cc2)cc1
InChIInChI=1S/C63H40N2S/c1-3-15-45(16-4-1)64(46-17-5-2-6-18-46)47-33-27-42(28-34-47)44-32-38-57-54(40-44)61-52-22-10-14-26-60(52)66-62(61)63(57)55-23-11-7-19-49(55)53-39-43(31-37-56(53)63)41-29-35-48(36-30-41)65-58-24-12-8-20-50(58)51-21-9-13-25-59(51)65/h1-40H
InChIKeySEQVENBCTSVEGM-UHFFFAOYSA-N
MW857.09 g/mol
LogP17.15
Rot. Bonds6

About 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline

4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline (PubChem CID 134530053) has the molecular formula C63H40N2S and a molecular weight of 857.09 g/mol. Its IUPAC name is 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline
PubChem CID134530053
Molecular FormulaC63H40N2S
Molecular Weight857.09 g/mol
Exact Mass856.29
IUPAC Name4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)cc2)cc1
InChIInChI=1S/C63H40N2S/c1-3-15-45(16-4-1)64(46-17-5-2-6-18-46)47-33-27-42(28-34-47)44-32-38-57-54(40-44)61-52-22-10-14-26-60(52)66-62(61)63(57)55-23-11-7-19-49(55)53-39-43(31-37-56(53)63)41-29-35-48(36-30-41)65-58-24-12-8-20-50(58)51-21-9-13-25-59(51)65/h1-40H
InChIKeySEQVENBCTSVEGM-UHFFFAOYSA-N
XLogP17.15
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 121425052
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 121424718
N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
CID 134551503
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
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
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 121424709
2-N'-[4-[4-[3-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 167023334
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
2-carbazol-9-yl-N,N-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-amine;2-N,8-N'-dinaphthalen-1-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;2-N,8-N'-dinaphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;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;8-N'-naphthalen-1-yl-2-N,2-N,8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 162239348
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
N,N-bis(4-dibenzothiophen-3-ylphenyl)-9,9-diphenylfluoren-3-amine;N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-9,9-diphenylfluoren-3-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 159835426

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline (CID 134530053) is 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3c(sc5ccccc35)C43c4ccccc4-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)cc2)cc1.
What is the InChIKey of 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline?
The InChIKey is SEQVENBCTSVEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2S/c1-3-15-45(16-4-1)64(46-17-5-2-6-18-46)47-33-27-42(28-34-47)44-32-38-57-54(40-44)61-52-22-10-14-26-60(52)66-62(61)63(57)55-23-11-7-19-49(55)53-39-43(31-37-56(53)63)41-29-35-48(36-30-41)65-58-24-12-8-20-50(58)51-21-9-13-25-59(51)65/h1-40H.
What are the key properties of 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline?
4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline has a molecular weight of 857.09 g/mol, XLogP of 17.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbazol-9-ylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl]-N,N-diphenylaniline is sourced from PubChem (CID 134530053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).