4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide

C30H28N6S2 — CID 146926597

IUPAC4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide
SMILESc1c(-c2c3c(c(=c4cc5c6c(c4)CCC[N+]=6CCC5)c4nsnc24)=NS[N-]3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C30H28N6S2/c1-5-17-13-21(14-18-6-2-10-35(9-1)29(17)18)23-25-27(33-37-31-25)24(28-26(23)32-38-34-28)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12H2
InChIKeyAEEQRPNGXNAZIV-UHFFFAOYSA-N
MW536.73 g/mol
LogP4.93
Rot. Bonds1

About 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide

4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide (PubChem CID 146926597) has the molecular formula C30H28N6S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide.

Molecular Properties

Compound Name4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide
PubChem CID146926597
Molecular FormulaC30H28N6S2
Molecular Weight536.73 g/mol
Exact Mass536.18
IUPAC Name4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide
SMILESc1c(-c2c3c(c(=c4cc5c6c(c4)CCC[N+]=6CCC5)c4nsnc24)=NS[N-]3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C30H28N6S2/c1-5-17-13-21(14-18-6-2-10-35(9-1)29(17)18)23-25-27(33-37-31-25)24(28-26(23)32-38-34-28)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12H2
InChIKeyAEEQRPNGXNAZIV-UHFFFAOYSA-N
XLogP4.93
TPSA58.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.73
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide with MolForge

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Related Compounds

4,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2,1,3-benzothiadiazole-5,6-diamine
CID 90278125
7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
CID 73177597
[4-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phenyl]methanamine
CID 53467595
ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 170700573
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
16-propan-2-yl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 123260412
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138

Frequently Asked Questions

What is the IUPAC name of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide?
The IUPAC name of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide (CID 146926597) is 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide.
What is the SMILES notation for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide?
The canonical SMILES for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide is c1c(-c2c3c(c(=c4cc5c6c(c4)CCC[N+]=6CCC5)c4nsnc24)=NS[N-]3)cc2c3c1CCCN3CCC2.
What is the InChIKey of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide?
The InChIKey is AEEQRPNGXNAZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6S2/c1-5-17-13-21(14-18-6-2-10-35(9-1)29(17)18)23-25-27(33-37-31-25)24(28-26(23)32-38-34-28)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12H2.
What are the key properties of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide?
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide has a molecular weight of 536.73 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide is sourced from PubChem (CID 146926597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).