6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole

C52H39NS — CID 144578400

IUPAC6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole
SMILESCC1(c2ccc(-c3ccccc3)cc2)C=Cc2c(c3cc(-c4ccc5c(c4)-c4ccc6sc7ccccc7c6c4C5(C)C)ccc3n2-c2ccccc2)C1
InChIInChI=1S/C52H39NS/c1-51(2)44-25-20-35(30-41(44)39-24-27-48-49(50(39)51)40-16-10-11-17-47(40)54-48)36-21-26-45-42(31-36)43-32-52(3,29-28-46(43)53(45)38-14-8-5-9-15-38)37-22-18-34(19-23-37)33-12-6-4-7-13-33/h4-31H,32H2,1-3H3
InChIKeyXYDGOZJGDLSFRZ-UHFFFAOYSA-N
MW709.96 g/mol
LogP14.17
Rot. Bonds4

About 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole

6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole (PubChem CID 144578400) has the molecular formula C52H39NS and a molecular weight of 709.96 g/mol. Its IUPAC name is 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole.

Molecular Properties

Compound Name6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole
PubChem CID144578400
Molecular FormulaC52H39NS
Molecular Weight709.96 g/mol
Exact Mass709.28
IUPAC Name6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole
SMILESCC1(c2ccc(-c3ccccc3)cc2)C=Cc2c(c3cc(-c4ccc5c(c4)-c4ccc6sc7ccccc7c6c4C5(C)C)ccc3n2-c2ccccc2)C1
InChIInChI=1S/C52H39NS/c1-51(2)44-25-20-35(30-41(44)39-24-27-48-49(50(39)51)40-16-10-11-17-47(40)54-48)36-21-26-45-42(31-36)43-32-52(3,29-28-46(43)53(45)38-14-8-5-9-15-38)37-22-18-34(19-23-37)33-12-6-4-7-13-33/h4-31H,32H2,1-3H3
InChIKeyXYDGOZJGDLSFRZ-UHFFFAOYSA-N
XLogP14.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
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
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960
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
2-[9-(3,5-diphenylphenyl)-3-methyl-4H-carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 144884866
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
15,15-dimethyl-19-[4-(5-naphthalen-1-ylbenzo[10]annulen-12-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130212226
3-[14,23-bis(6,9-diphenylcarbazol-3-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-6,9-diphenylcarbazole
CID 126608481
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
23,23-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212285
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6,9-diphenylcarbazole;3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-6,9-diphenylcarbazole;3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-6,9-diphenylcarbazole;3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6,9-diphenylcarbazole
CID 159042536

Frequently Asked Questions

What is the IUPAC name of 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole?
The IUPAC name of 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole (CID 144578400) is 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole.
What is the SMILES notation for 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole?
The canonical SMILES for 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole is CC1(c2ccc(-c3ccccc3)cc2)C=Cc2c(c3cc(-c4ccc5c(c4)-c4ccc6sc7ccccc7c6c4C5(C)C)ccc3n2-c2ccccc2)C1.
What is the InChIKey of 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole?
The InChIKey is XYDGOZJGDLSFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NS/c1-51(2)44-25-20-35(30-41(44)39-24-27-48-49(50(39)51)40-16-10-11-17-47(40)54-48)36-21-26-45-42(31-36)43-32-52(3,29-28-46(43)53(45)38-14-8-5-9-15-38)37-22-18-34(19-23-37)33-12-6-4-7-13-33/h4-31H,32H2,1-3H3.
What are the key properties of 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole?
6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole has a molecular weight of 709.96 g/mol, XLogP of 14.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-3-methyl-9-phenyl-3-(4-phenylphenyl)-4H-carbazole is sourced from PubChem (CID 144578400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).