2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine

C54H40N2S — CID 70936103

IUPAC2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccccc4C(C)(C)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cc21
InChIInChI=1S/C54H40N2S/c1-53(2)42-18-8-5-14-36(42)37-27-26-35(32-44(37)53)55-48-21-11-9-19-43(48)54(3,4)45-31-34(25-29-49(45)55)33-24-28-47-41(30-33)38-15-6-10-20-46(38)56(47)50-22-13-17-40-39-16-7-12-23-51(39)57-52(40)50/h5-32H,1-4H3
InChIKeyKIMIITGJGGHLHL-UHFFFAOYSA-N
MW749.00 g/mol
LogP15.23
Rot. Bonds3

About 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine

2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine (PubChem CID 70936103) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine.

Molecular Properties

Compound Name2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
PubChem CID70936103
Molecular FormulaC54H40N2S
Molecular Weight749.00 g/mol
Exact Mass748.29
IUPAC Name2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccccc4C(C)(C)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cc21
InChIInChI=1S/C54H40N2S/c1-53(2)42-18-8-5-14-36(42)37-27-26-35(32-44(37)53)55-48-21-11-9-19-43(48)54(3,4)45-31-34(25-29-49(45)55)33-24-28-47-41(30-33)38-15-6-10-20-46(38)56(47)50-22-13-17-40-39-16-7-12-23-51(39)57-52(40)50/h5-32H,1-4H3
InChIKeyKIMIITGJGGHLHL-UHFFFAOYSA-N
XLogP15.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118346997
14-carbazol-9-yl-3-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-2-yl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 90363355
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
8-(4-dibenzothiophen-4-ylphenyl)-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153317191
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole
CID 88878120
9-dibenzofuran-3-yl-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-dibenzothiophen-4-yl-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-3-yl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 161235819
2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenyldibenzothiophen-2-yl)phenyl]-9-phenylcarbazole;9-phenyl-2-[3-(4-phenyldibenzothiophen-2-yl)-5-(3-phenylphenyl)phenyl]carbazole;9-phenyl-2-[3-(4-phenyldibenzothiophen-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 157154828
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996
2-[9-[4-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 130264768
5-(4-dibenzothiophen-4-ylphenyl)-12-phenylindolo[3,2-c]carbazole;11-(9,9-dimethylfluoren-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 160917580
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine?
The IUPAC name of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine (CID 70936103) is 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine.
What is the SMILES notation for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine?
The canonical SMILES for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine is CC1(C)c2ccccc2-c2ccc(N3c4ccccc4C(C)(C)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cc21.
What is the InChIKey of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine?
The InChIKey is KIMIITGJGGHLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-53(2)42-18-8-5-14-36(42)37-27-26-35(32-44(37)53)55-48-21-11-9-19-43(48)54(3,4)45-31-34(25-29-49(45)55)33-24-28-47-41(30-33)38-15-6-10-20-46(38)56(47)50-22-13-17-40-39-16-7-12-23-51(39)57-52(40)50/h5-32H,1-4H3.
What are the key properties of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine?
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine has a molecular weight of 749.00 g/mol, XLogP of 15.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine is sourced from PubChem (CID 70936103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).