6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole

C32H22N2S — CID 118502436

IUPAC6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4ncsc4c3)c1c1ccccc21
InChIInChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)28-20-9-3-4-10-21(20)31-29(30(28)32)23-12-6-8-14-26(23)34(31)19-15-16-25-27(17-19)35-18-33-25/h3-18H,1-2H3
InChIKeyDBPIIAPYYXDMIO-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.85
Rot. Bonds1

About 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole

6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole (PubChem CID 118502436) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole
PubChem CID118502436
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4ncsc4c3)c1c1ccccc21
InChIInChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)28-20-9-3-4-10-21(20)31-29(30(28)32)23-12-6-8-14-26(23)34(31)19-15-16-25-27(17-19)35-18-33-25/h3-18H,1-2H3
InChIKeyDBPIIAPYYXDMIO-UHFFFAOYSA-N
XLogP8.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole with MolForge

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Related Compounds

5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole
CID 122464404
9-(3-fluoranthen-3-ylphenyl)-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118580989
18,18-dimethyl-9-(3-methylbenzimidazol-4-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464459
24,24-dimethyl-9-phenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-21-amine
CID 164528467
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635504
4-(23,23-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaen-3-yl)-1,3-benzothiazole
CID 122464411
6-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
CID 122465253
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635510
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635513
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984
6-(1,3-benzothiazol-6-yl)-[1]benzofuro[2,3-b]indole
CID 121298649
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635692

Frequently Asked Questions

What is the IUPAC name of 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole?
The IUPAC name of 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole (CID 118502436) is 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4ncsc4c3)c1c1ccccc21.
What is the InChIKey of 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole?
The InChIKey is DBPIIAPYYXDMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)28-20-9-3-4-10-21(20)31-29(30(28)32)23-12-6-8-14-26(23)34(31)19-15-16-25-27(17-19)35-18-33-25/h3-18H,1-2H3.
What are the key properties of 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole?
6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole has a molecular weight of 466.61 g/mol, XLogP of 8.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole is sourced from PubChem (CID 118502436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).