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

C39H27NS — CID 118099081

IUPAC3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C39H27NS/c1-39(2)32-19-16-24(22-30(32)28-18-21-36-37(38(28)39)29-13-7-9-15-35(29)41-36)25-17-20-34-31(23-25)27-12-6-8-14-33(27)40(34)26-10-4-3-5-11-26/h3-23H,1-2H3
InChIKeyIVUPNTXSOSTMFN-UHFFFAOYSA-N
MW541.72 g/mol
LogP11.12
Rot. Bonds2

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

3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole (PubChem CID 118099081) has the molecular formula C39H27NS and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
PubChem CID118099081
Molecular FormulaC39H27NS
Molecular Weight541.72 g/mol
Exact Mass541.19
IUPAC Name3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C39H27NS/c1-39(2)32-19-16-24(22-30(32)28-18-21-36-37(38(28)39)29-13-7-9-15-35(29)41-36)25-17-20-34-31(23-25)27-12-6-8-14-33(27)40(34)26-10-4-3-5-11-26/h3-23H,1-2H3
InChIKeyIVUPNTXSOSTMFN-UHFFFAOYSA-N
XLogP11.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
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
6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole
CID 144578400
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960
5-[4-[2,7-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(2-dibenzothiophen-3-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 126632745
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
CID 144612779
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
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
N,N-bis(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-amine
CID 138484969

Frequently Asked Questions

What is the IUPAC name of 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole?
The IUPAC name of 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole (CID 118099081) is 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole?
The canonical SMILES for 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole is CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole?
The InChIKey is IVUPNTXSOSTMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NS/c1-39(2)32-19-16-24(22-30(32)28-18-21-36-37(38(28)39)29-13-7-9-15-35(29)41-36)25-17-20-34-31(23-25)27-12-6-8-14-33(27)40(34)26-10-4-3-5-11-26/h3-23H,1-2H3.
What are the key properties of 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole?
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole has a molecular weight of 541.72 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole is sourced from PubChem (CID 118099081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).