8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine

C36H18N6S2 — CID 139483993

IUPAC8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc2c(c1)c1cnc(-c3ccc4sc5ccncc5c4c3)nc1c1nc(-c3ccc4sc5ccncc5c4c3)ncc21
InChIInChI=1S/C36H18N6S2/c1-2-4-22-21(3-1)27-17-39-35(19-5-7-29-23(13-19)25-15-37-11-9-31(25)43-29)41-33(27)34-28(22)18-40-36(42-34)20-6-8-30-24(14-20)26-16-38-12-10-32(26)44-30/h1-18H
InChIKeyJCXKPJNSEQETSY-UHFFFAOYSA-N
MW598.72 g/mol
LogP9.59
Rot. Bonds2

About 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine

8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 139483993) has the molecular formula C36H18N6S2 and a molecular weight of 598.72 g/mol. Its IUPAC name is 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID139483993
Molecular FormulaC36H18N6S2
Molecular Weight598.72 g/mol
Exact Mass598.10
IUPAC Name8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc2c(c1)c1cnc(-c3ccc4sc5ccncc5c4c3)nc1c1nc(-c3ccc4sc5ccncc5c4c3)ncc21
InChIInChI=1S/C36H18N6S2/c1-2-4-22-21(3-1)27-17-39-35(19-5-7-29-23(13-19)25-15-37-11-9-31(25)43-29)41-33(27)34-28(22)18-40-36(42-34)20-6-8-30-24(14-20)26-16-38-12-10-32(26)44-30/h1-18H
InChIKeyJCXKPJNSEQETSY-UHFFFAOYSA-N
XLogP9.59
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine with MolForge

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Related Compounds

4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 158630477
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-amine
CID 166860748
N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
CID 163968584
2-phenyl-4-(4-phenylphenyl)-6-[8-(5-pyridin-4-yl-2-pyridinyl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 134380833
12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746887
8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 70661016
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
CID 139484260
2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
CID 171057182
5-methyl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155076365
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
CID 149380850

Frequently Asked Questions

What is the IUPAC name of 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine (CID 139483993) is 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine is c1ccc2c(c1)c1cnc(-c3ccc4sc5ccncc5c4c3)nc1c1nc(-c3ccc4sc5ccncc5c4c3)ncc21.
What is the InChIKey of 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is JCXKPJNSEQETSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N6S2/c1-2-4-22-21(3-1)27-17-39-35(19-5-7-29-23(13-19)25-15-37-11-9-31(25)43-29)41-33(27)34-28(22)18-40-36(42-34)20-6-8-30-24(14-20)26-16-38-12-10-32(26)44-30/h1-18H.
What are the key properties of 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine?
8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 598.72 g/mol, XLogP of 9.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 139483993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).