4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

C33H19N5S — CID 140932020

IUPAC4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cn(-c3ncc4sc5nc6ccccc6n5c4n3)cc1-c1ccccc1-2
InChIInChI=1S/C33H19N5S/c1-2-10-21-20(9-1)22-11-3-5-13-24(22)26-18-37(19-27(26)25-14-6-4-12-23(21)25)32-34-17-30-31(36-32)38-29-16-8-7-15-28(29)35-33(38)39-30/h1-19H
InChIKeyLMINVRBKSIZMDR-UHFFFAOYSA-N
MW517.62 g/mol
LogP8.26
Rot. Bonds1

About 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (PubChem CID 140932020) has the molecular formula C33H19N5S and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
PubChem CID140932020
Molecular FormulaC33H19N5S
Molecular Weight517.62 g/mol
Exact Mass517.14
IUPAC Name4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cn(-c3ncc4sc5nc6ccccc6n5c4n3)cc1-c1ccccc1-2
InChIInChI=1S/C33H19N5S/c1-2-10-21-20(9-1)22-11-3-5-13-24(22)26-18-37(19-27(26)25-14-6-4-12-23(21)25)32-34-17-30-31(36-32)38-29-16-8-7-15-28(29)35-33(38)39-30/h1-19H
InChIKeyLMINVRBKSIZMDR-UHFFFAOYSA-N
XLogP8.26
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene with MolForge

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Related Compounds

4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene
CID 157292864
(2E)-2-(2-oxo-1H-indol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 680617
2-[(Z)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 129449530
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 170193584
17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
CID 10060817
(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2289829
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 17264726
ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 145383764
5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-methyl-1,2,4-oxadiazole
CID 126749759
ethane;9-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 144782380
2-(1-acetyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3336449

Frequently Asked Questions

What is the IUPAC name of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The IUPAC name of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (CID 140932020) is 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.
What is the SMILES notation for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The canonical SMILES for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is c1ccc2c(c1)-c1ccccc1-c1cn(-c3ncc4sc5nc6ccccc6n5c4n3)cc1-c1ccccc1-2.
What is the InChIKey of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The InChIKey is LMINVRBKSIZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5S/c1-2-10-21-20(9-1)22-11-3-5-13-24(22)26-18-37(19-27(26)25-14-6-4-12-23(21)25)32-34-17-30-31(36-32)38-29-16-8-7-15-28(29)35-33(38)39-30/h1-19H.
What are the key properties of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene has a molecular weight of 517.62 g/mol, XLogP of 8.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is sourced from PubChem (CID 140932020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).