11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide

C36H64Br4N8 — CID 10887527

IUPAC11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1cc2cc(c1)C[NH+]1CCCNCC[NH+](CCCNCC1)Cc1ccc(cc1)C[NH+]1CCCNCC[NH+](CCCNCC1)C2
InChIInChI=1S/C36H60N8.4BrH/c1-6-35-28-36(7-1)32-44-23-5-15-38-17-25-42(21-3-13-40-19-27-44)30-34-10-8-33(9-11-34)29-41-20-2-12-39-18-26-43(31-35)22-4-14-37-16-24-41;;;;/h1,6-11,28,37-40H,2-5,12-27,29-32H2;4*1H
InChIKeyYWDJZJWGHIFMCT-UHFFFAOYSA-N
MW928.58 g/mol
LogP-15.10
Rot. Bonds

About 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide

11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide (PubChem CID 10887527) has the molecular formula C36H64Br4N8 and a molecular weight of 928.58 g/mol. Its IUPAC name is 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide.

Molecular Properties

Compound Name11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide
PubChem CID10887527
Molecular FormulaC36H64Br4N8
Molecular Weight928.58 g/mol
Exact Mass924.20
IUPAC Name11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1cc2cc(c1)C[NH+]1CCCNCC[NH+](CCCNCC1)Cc1ccc(cc1)C[NH+]1CCCNCC[NH+](CCCNCC1)C2
InChIInChI=1S/C36H60N8.4BrH/c1-6-35-28-36(7-1)32-44-23-5-15-38-17-25-42(21-3-13-40-19-27-44)30-34-10-8-33(9-11-34)29-41-20-2-12-39-18-26-43(31-35)22-4-14-37-16-24-41;;;;/h1,6-11,28,37-40H,2-5,12-27,29-32H2;4*1H
InChIKeyYWDJZJWGHIFMCT-UHFFFAOYSA-N
XLogP-15.10
TPSA65.88 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.58
LogP ≤ 5-15.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Analyze 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide?
The IUPAC name of 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide (CID 10887527) is 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide.
What is the SMILES notation for 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide?
The canonical SMILES for 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide is [Br-].[Br-].[Br-].[Br-].c1cc2cc(c1)C[NH+]1CCCNCC[NH+](CCCNCC1)Cc1ccc(cc1)C[NH+]1CCCNCC[NH+](CCCNCC1)C2.
What is the InChIKey of 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide?
The InChIKey is YWDJZJWGHIFMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N8.4BrH/c1-6-35-28-36(7-1)32-44-23-5-15-38-17-25-42(21-3-13-40-19-27-44)30-34-10-8-33(9-11-34)29-41-20-2-12-39-18-26-43(31-35)22-4-14-37-16-24-41;;;;/h1,6-11,28,37-40H,2-5,12-27,29-32H2;4*1H.
What are the key properties of 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide?
11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide has a molecular weight of 928.58 g/mol, XLogP of -15.10, 0 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,26,32,39-tetraza-1,8,15,23-tetrazoniapentacyclo[21.6.6.68,15.23,6.117,21]tetratetraconta-3(44),4,6(43),17,19,21(36)-hexaene tetrabromide is sourced from PubChem (CID 10887527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).