2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole

C32H22N2S — CID 122464552

IUPAC2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c1ccc1c2c2ccccc2n1-c1nc2ccccc2s1
InChIInChI=1S/C32H22N2S/c1-32(2)23-15-16-27-30(29(23)22-17-19-9-3-4-10-20(19)18-24(22)32)21-11-5-7-13-26(21)34(27)31-33-25-12-6-8-14-28(25)35-31/h3-18H,1-2H3
InChIKeyXSURICSQNAUNJF-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.85
Rot. Bonds1

About 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole

2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole (PubChem CID 122464552) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole
PubChem CID122464552
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c1ccc1c2c2ccccc2n1-c1nc2ccccc2s1
InChIInChI=1S/C32H22N2S/c1-32(2)23-15-16-27-30(29(23)22-17-19-9-3-4-10-20(19)18-24(22)32)21-11-5-7-13-26(21)34(27)31-33-25-12-6-8-14-28(25)35-31/h3-18H,1-2H3
InChIKeyXSURICSQNAUNJF-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 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole with MolForge

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Related Compounds

2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464529
2-(17,17-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464515
2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
CID 90249801
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537
2-(16,16-dimethyl-3-azahexacyclo[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-3-yl)-1,3-benzothiazole
CID 122464525
2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
CID 163890818
2-[7-[7-[10-(1,3-benzothiazol-2-yl)benzo[c]carbazol-7-yl]-9,9-dimethylfluoren-2-yl]benzo[c]carbazol-10-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]-9,9-dimethylfluoren-2-yl]carbazol-3-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)-6-phenylcarbazol-9-yl]-9,9-dimethylfluoren-2-yl]-6-phenylcarbazol-3-yl]-1,3-benzothiazole
CID 158903280
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130231202
5,18-di(carbazol-9-yl)-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 59147207
15,30-bis(11,11-dimethylbenzo[b]fluoren-3-yl)-15,30-diazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(23),2,4,6,8(16),9,11,13,17,19,21,24,26,28-tetradecaene
CID 145241546
14,14-dimethyl-9-pyrimidin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118502300
17,17-dimethyl-9-quinazolin-2-yl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464270

Frequently Asked Questions

What is the IUPAC name of 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole?
The IUPAC name of 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole (CID 122464552) is 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole is CC1(C)c2cc3ccccc3cc2-c2c1ccc1c2c2ccccc2n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole?
The InChIKey is XSURICSQNAUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-32(2)23-15-16-27-30(29(23)22-17-19-9-3-4-10-20(19)18-24(22)32)21-11-5-7-13-26(21)34(27)31-33-25-12-6-8-14-28(25)35-31/h3-18H,1-2H3.
What are the key properties of 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole?
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-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 2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole is sourced from PubChem (CID 122464552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).