3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole

C51H34N2S — CID 118099001

IUPAC3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H34N2S/c1-51(2)42-30-34(22-23-35(42)38-24-27-48-49(50(38)51)39-16-8-11-19-47(39)54-48)53-44-18-10-7-15-37(44)41-29-32(21-26-46(41)53)31-20-25-45-40(28-31)36-14-6-9-17-43(36)52(45)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyLXXZKLGXASYVLZ-UHFFFAOYSA-N
MW706.91 g/mol
LogP14.22
Rot. Bonds3

About 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole

3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118099001) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
PubChem CID118099001
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C51H34N2S/c1-51(2)42-30-34(22-23-35(42)38-24-27-48-49(50(38)51)39-16-8-11-19-47(39)54-48)53-44-18-10-7-15-37(44)41-29-32(21-26-46(41)53)31-20-25-45-40(28-31)36-14-6-9-17-43(36)52(45)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyLXXZKLGXASYVLZ-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-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
2,10-di(carbazol-9-yl)-12,12-dimethyl-5-phenylindeno[1,2-c]carbazole
CID 59147145
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
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
CID 144612779
9-(9-dibenzothiophen-1-yldibenzofuran-2-yl)-3-(9,9-dimethylfluoren-2-yl)carbazole
CID 170285565
9-[4-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)phenyl]-3,6-diphenylcarbazole;9-[4-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)phenyl]-3,6-diphenylcarbazole;9-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)phenyl]-3,6-diphenylcarbazole;9-[4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)phenyl]-3,6-diphenylcarbazole
CID 161365898
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
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398

Frequently Asked Questions

What is the IUPAC name of 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole (CID 118099001) is 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole is CC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is LXXZKLGXASYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-51(2)42-30-34(22-23-35(42)38-24-27-48-49(50(38)51)39-16-8-11-19-47(39)54-48)53-44-18-10-7-15-37(44)41-29-32(21-26-46(41)53)31-20-25-45-40(28-31)36-14-6-9-17-43(36)52(45)33-12-4-3-5-13-33/h3-30H,1-2H3.
What are the key properties of 3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole?
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-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-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118099001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).