2-(17-phenyl-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

C36H22N2S — CID 122465329

IUPAC2-(17-phenyl-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
SMILESc1ccc(C2c3ccccc3-c3c2ccc2ccc4c(c5ccccc5n4-c4nc5ccccc5s4)c32)cc1
InChIInChI=1S/C36H22N2S/c1-2-10-22(11-3-1)32-24-12-4-5-13-25(24)34-27(32)20-18-23-19-21-30-35(33(23)34)26-14-6-8-16-29(26)38(30)36-37-28-15-7-9-17-31(28)39-36/h1-21,32H
InChIKeyTZBBEBIJZKZGJY-UHFFFAOYSA-N
MW514.65 g/mol
LogP9.71
Rot. Bonds2

About 2-(17-phenyl-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

2-(17-phenyl-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 (PubChem CID 122465329) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-(17-phenyl-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.

Molecular Properties

Compound Name2-(17-phenyl-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
PubChem CID122465329
Molecular FormulaC36H22N2S
Molecular Weight514.65 g/mol
Exact Mass514.15
IUPAC Name2-(17-phenyl-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
SMILESc1ccc(C2c3ccccc3-c3c2ccc2ccc4c(c5ccccc5n4-c4nc5ccccc5s4)c32)cc1
InChIInChI=1S/C36H22N2S/c1-2-10-22(11-3-1)32-24-12-4-5-13-25(24)34-27(32)20-18-23-19-21-30-35(33(23)34)26-14-6-8-16-29(26)38(30)36-37-28-15-7-9-17-31(28)39-36/h1-21,32H
InChIKeyTZBBEBIJZKZGJY-UHFFFAOYSA-N
XLogP9.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(17-phenyl-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 with MolForge

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Related Compounds

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-(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-(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
22-(1,3-benzothiazol-2-yl)-8-thia-22-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-decaene
CID 90250060
2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
CID 163890818
14-(3,5-diphenylphenyl)-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;14-(2,6-diphenyl-4-pyridinyl)-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;14-naphthalen-2-yl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(3-phenylphenyl)-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;14-(4-phenylphenyl)-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;14-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 161494155
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-(5-phenylindolo[3,2-b]indol-10-yl)-1,3-benzothiazole
CID 121298561
19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-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 163720900
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
25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 126720209
9,16,24-triphenyl-16,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),17,19,21-decaen-15-one
CID 164807087

Frequently Asked Questions

What is the IUPAC name of 2-(17-phenyl-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?
The IUPAC name of 2-(17-phenyl-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 122465329) is 2-(17-phenyl-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.
What is the SMILES notation for 2-(17-phenyl-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?
The canonical SMILES for 2-(17-phenyl-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 is c1ccc(C2c3ccccc3-c3c2ccc2ccc4c(c5ccccc5n4-c4nc5ccccc5s4)c32)cc1.
What is the InChIKey of 2-(17-phenyl-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?
The InChIKey is TZBBEBIJZKZGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S/c1-2-10-22(11-3-1)32-24-12-4-5-13-25(24)34-27(32)20-18-23-19-21-30-35(33(23)34)26-14-6-8-16-29(26)38(30)36-37-28-15-7-9-17-31(28)39-36/h1-21,32H.
What are the key properties of 2-(17-phenyl-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?
2-(17-phenyl-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 has a molecular weight of 514.65 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-phenyl-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 is sourced from PubChem (CID 122465329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).