7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole

C23H21NS — CID 169027653

IUPAC7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
SMILESCn1c2ccccc2c2c(C(C)(C)C)cc3sc4ccccc4c3c21
InChIInChI=1S/C23H21NS/c1-23(2,3)16-13-19-21(15-10-6-8-12-18(15)25-19)22-20(16)14-9-5-7-11-17(14)24(22)4/h5-13H,1-4H3
InChIKeyNEMRQQGQEHCIKX-UHFFFAOYSA-N
MW343.50 g/mol
LogP7.00
Rot. Bonds

About 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole

7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 169027653) has the molecular formula C23H21NS and a molecular weight of 343.50 g/mol. Its IUPAC name is 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID169027653
Molecular FormulaC23H21NS
Molecular Weight343.50 g/mol
Exact Mass343.14
IUPAC Name7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
SMILESCn1c2ccccc2c2c(C(C)(C)C)cc3sc4ccccc4c3c21
InChIInChI=1S/C23H21NS/c1-23(2,3)16-13-19-21(15-10-6-8-12-18(15)25-19)22-20(16)14-9-5-7-11-17(14)24(22)4/h5-13H,1-4H3
InChIKeyNEMRQQGQEHCIKX-UHFFFAOYSA-N
XLogP7.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027921
14-methyl-12-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 176615448
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
2-tert-butyl-1-methyl-[1]benzothiolo[3,2-b]pyrrole
CID 162696122
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 166787812
14-tert-butyl-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 129035064
3,4-ditert-butyl-9-methylcarbazole
CID 155346853
2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 162696125
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
bis(dibenzothiophene);ethane
CID 143921746

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole (CID 169027653) is 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole is Cn1c2ccccc2c2c(C(C)(C)C)cc3sc4ccccc4c3c21.
What is the InChIKey of 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is NEMRQQGQEHCIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NS/c1-23(2,3)16-13-19-21(15-10-6-8-12-18(15)25-19)22-20(16)14-9-5-7-11-17(14)24(22)4/h5-13H,1-4H3.
What are the key properties of 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole?
7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 343.50 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 169027653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).