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

C23H15NS — CID 129296816

IUPAC21-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
SMILESCn1c2ccccc2c2c3ccc4sc5ccccc5c4c3ccc21
InChIInChI=1S/C23H15NS/c1-24-18-8-4-2-6-16(18)22-14-11-13-21-23(15(14)10-12-19(22)24)17-7-3-5-9-20(17)25-21/h2-13H,1H3
InChIKeyKZGIGFFGALVWIJ-UHFFFAOYSA-N
MW337.45 g/mol
LogP6.85
Rot. Bonds

About 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

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 (PubChem CID 129296816) has the molecular formula C23H15NS and a molecular weight of 337.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-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
PubChem CID129296816
Molecular FormulaC23H15NS
Molecular Weight337.45 g/mol
Exact Mass337.09
IUPAC Name21-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
SMILESCn1c2ccccc2c2c3ccc4sc5ccccc5c4c3ccc21
InChIInChI=1S/C23H15NS/c1-24-18-8-4-2-6-16(18)22-14-11-13-21-23(15(14)10-12-19(22)24)17-7-3-5-9-20(17)25-21/h2-13H,1H3
InChIKeyKZGIGFFGALVWIJ-UHFFFAOYSA-N
XLogP6.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(Z)-3-imino-1,3-diphenylprop-1-en-1-amine;25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene
CID 142289991
25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene;2-(4-phenylbenzenecarboximidoyl)aniline
CID 142289868
14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-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 170420827
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
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
1,9-dimethylcarbazole;2,9-dimethylcarbazole;3,9-dimethylcarbazole;4,9-dimethylcarbazole;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene
CID 162148469
benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
CID 163273098
23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082026
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
12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 139441699
12-methyl-[1]benzofuro[2,3-a]carbazole;5-methyl-[1]benzofuro[3,2-c]carbazole;5-methyl-[1]benzothiolo[3,2-c]carbazole;14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-methyl-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 158959487
7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
CID 169027653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccccc2c2c3ccc4sc5ccccc5c4c3ccc21.
What is the InChIKey of 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?
The InChIKey is KZGIGFFGALVWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NS/c1-24-18-8-4-2-6-16(18)22-14-11-13-21-23(15(14)10-12-19(22)24)17-7-3-5-9-20(17)25-21/h2-13H,1H3.
What are the key properties of 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?
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 has a molecular weight of 337.45 g/mol, XLogP of 6.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129296816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).