8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine

C49H40N2S — CID 144612779

IUPAC8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3C(C)(C)c3c2ccc2sc4ccccc4c32)cc1
InChIInChI=1S/C49H40N2S/c1-48(2,3)33-21-23-35(24-22-33)51-42-26-20-32(30-39(42)49(4,5)47-43(51)27-28-45-46(47)37-16-10-12-18-44(37)52-45)31-19-25-41-38(29-31)36-15-9-11-17-40(36)50(41)34-13-7-6-8-14-34/h6-30H,1-5H3
InChIKeyOZKRELCIYCFGNK-UHFFFAOYSA-N
MW688.94 g/mol
LogP14.23
Rot. Bonds3

About 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine

8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine (PubChem CID 144612779) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
PubChem CID144612779
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC Name8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3C(C)(C)c3c2ccc2sc4ccccc4c32)cc1
InChIInChI=1S/C49H40N2S/c1-48(2,3)33-21-23-35(24-22-33)51-42-26-20-32(30-39(42)49(4,5)47-43(51)27-28-45-46(47)37-16-10-12-18-44(37)52-45)31-19-25-41-38(29-31)36-15-9-11-17-40(36)50(41)34-13-7-6-8-14-34/h6-30H,1-5H3
InChIKeyOZKRELCIYCFGNK-UHFFFAOYSA-N
XLogP14.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 514.23
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
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
10-dibenzothiophen-2-yl-9,9-dimethyl-2-trityl-7-(3-tritylcarbazol-9-yl)acridine
CID 164756657
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
3-(9-phenylcarbazol-3-yl)-9-(1-phenyldibenzothiophen-2-yl)carbazole
CID 174371073
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-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
2,7-ditert-butyl-10-[6-(2,7-ditert-butyl-9,9-dimethylacridin-10-yl)-9-phenylcarbazol-3-yl]-9,9-dimethylacridine
CID 58384128

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The IUPAC name of 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine (CID 144612779) is 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine.
What is the SMILES notation for 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The canonical SMILES for 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine is CC(C)(C)c1ccc(N2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3C(C)(C)c3c2ccc2sc4ccccc4c32)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The InChIKey is OZKRELCIYCFGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2S/c1-48(2,3)33-21-23-35(24-22-33)51-42-26-20-32(30-39(42)49(4,5)47-43(51)27-28-45-46(47)37-16-10-12-18-44(37)52-45)31-19-25-41-38(29-31)36-15-9-11-17-40(36)50(41)34-13-7-6-8-14-34/h6-30H,1-5H3.
What are the key properties of 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine has a molecular weight of 688.94 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine is sourced from PubChem (CID 144612779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).