3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole

C51H34N2S — CID 118099006

IUPAC3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C51H34N2S/c1-51(2)43-28-34(22-23-35(43)39-29-42-38-16-8-11-19-49(38)54-50(42)30-44(39)51)53-46-18-10-7-15-37(46)41-27-32(21-25-48(41)53)31-20-24-47-40(26-31)36-14-6-9-17-45(36)52(47)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyDZESAODXNBGFBQ-UHFFFAOYSA-N
MW706.91 g/mol
LogP14.22
Rot. Bonds3

About 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole

3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118099006) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
PubChem CID118099006
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C51H34N2S/c1-51(2)43-28-34(22-23-35(43)39-29-42-38-16-8-11-19-49(38)54-50(42)30-44(39)51)53-46-18-10-7-15-37(46)41-27-32(21-25-48(41)53)31-20-24-47-40(26-31)36-14-6-9-17-45(36)52(47)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyDZESAODXNBGFBQ-UHFFFAOYSA-N
XLogP14.22
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[6-[9,9-dimethyl-7-[6-(9-phenylcarbazol-3-yl)naphthalen-2-yl]fluoren-2-yl]naphthalen-2-yl]-9-phenylcarbazole
CID 59236707
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693

Frequently Asked Questions

What is the IUPAC name of 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole (CID 118099006) is 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole is CC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is DZESAODXNBGFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-51(2)43-28-34(22-23-35(43)39-29-42-38-16-8-11-19-49(38)54-50(42)30-44(39)51)53-46-18-10-7-15-37(46)41-27-32(21-25-48(41)53)31-20-24-47-40(26-31)36-14-6-9-17-45(36)52(47)33-12-4-3-5-13-33/h3-30H,1-2H3.
What are the key properties of 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole?
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 706.91 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).