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

C23H21NS — CID 169027748

IUPAC3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
SMILESCn1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C23H21NS/c1-23(2,3)14-9-12-19-18(13-14)16-10-11-17-15-7-5-6-8-20(15)25-22(17)21(16)24(19)4/h5-13H,1-4H3
InChIKeyDQKUKJDAIVLTHT-UHFFFAOYSA-N
MW343.50 g/mol
LogP7.00
Rot. Bonds

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

3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 169027748) has the molecular formula C23H21NS and a molecular weight of 343.50 g/mol. Its IUPAC name is 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID169027748
Molecular FormulaC23H21NS
Molecular Weight343.50 g/mol
Exact Mass343.14
IUPAC Name3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
SMILESCn1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C23H21NS/c1-23(2,3)14-9-12-19-18(13-14)16-10-11-17-15-7-5-6-8-20(15)25-22(17)21(16)24(19)4/h5-13H,1-4H3
InChIKeyDQKUKJDAIVLTHT-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

15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
6-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027921
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680434
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
CID 169027653
3-methyl-24-thia-3-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 166026535
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole (CID 169027748) is 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole is Cn1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is DQKUKJDAIVLTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NS/c1-23(2,3)14-9-12-19-18(13-14)16-10-11-17-15-7-5-6-8-20(15)25-22(17)21(16)24(19)4/h5-13H,1-4H3.
What are the key properties of 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole?
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-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 3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 169027748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).