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

C30H32N6S — CID 90278125

IUPAC4,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2cc3c4c(c2)CCCN4CCC3)c2nsnc2c1-c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C30H32N6S/c31-25-23(21-13-17-5-1-9-35-10-2-6-18(14-21)29(17)35)27-28(34-37-33-27)24(26(25)32)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12,31-32H2
InChIKeyKMUUMFGHRIKDOI-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.59
Rot. Bonds2

About 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

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 (PubChem CID 90278125) has the molecular formula C30H32N6S and a molecular weight of 508.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID90278125
Molecular FormulaC30H32N6S
Molecular Weight508.70 g/mol
Exact Mass508.24
IUPAC Name4,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2cc3c4c(c2)CCCN4CCC3)c2nsnc2c1-c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C30H32N6S/c31-25-23(21-13-17-5-1-9-35-10-2-6-18(14-21)29(17)35)27-28(34-37-33-27)24(26(25)32)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12,31-32H2
InChIKeyKMUUMFGHRIKDOI-UHFFFAOYSA-N
XLogP5.59
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(N)c(-c2cc3c4c(c2)CCCN4CCC3)c2nsnc2c1-c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 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?
The InChIKey is KMUUMFGHRIKDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6S/c31-25-23(21-13-17-5-1-9-35-10-2-6-18(14-21)29(17)35)27-28(34-37-33-27)24(26(25)32)22-15-19-7-3-11-36-12-4-8-20(16-22)30(19)36/h13-16H,1-12,31-32H2.
What are the key properties of 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?
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 has a molecular weight of 508.70 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90278125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).