5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide

C31H30Br4N4 — CID 10652817

IUPAC5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCC[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C31H30N4.4BrH/c1-2-5-31-25-35-22-12-29(13-23-35)27-8-18-33(19-9-27)15-3-14-32-16-6-26(7-17-32)28-10-20-34(21-11-28)24-30(31)4-1;;;;/h1-2,4-13,16-23H,3,14-15,24-25H2;4*1H/q+4;;;;/p-4
InChIKeyYTOUAJXCCIWUSB-UHFFFAOYSA-J
MW778.23 g/mol
LogP-8.31
Rot. Bonds

About 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide

5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide (PubChem CID 10652817) has the molecular formula C31H30Br4N4 and a molecular weight of 778.23 g/mol. Its IUPAC name is 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide.

Molecular Properties

Compound Name5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide
PubChem CID10652817
Molecular FormulaC31H30Br4N4
Molecular Weight778.23 g/mol
Exact Mass773.92
IUPAC Name5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCC[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C31H30N4.4BrH/c1-2-5-31-25-35-22-12-29(13-23-35)27-8-18-33(19-9-27)15-3-14-32-16-6-26(7-17-32)28-10-20-34(21-11-28)24-30(31)4-1;;;;/h1-2,4-13,16-23H,3,14-15,24-25H2;4*1H/q+4;;;;/p-4
InChIKeyYTOUAJXCCIWUSB-UHFFFAOYSA-J
XLogP-8.31
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.23
LogP ≤ 5-8.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide?
The IUPAC name of 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide (CID 10652817) is 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide.
What is the SMILES notation for 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide?
The canonical SMILES for 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide is [Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCC[n+]1ccc(cc1)-c1cc[n+](cc1)C2.
What is the InChIKey of 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide?
The InChIKey is YTOUAJXCCIWUSB-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H30N4.4BrH/c1-2-5-31-25-35-22-12-29(13-23-35)27-8-18-33(19-9-27)15-3-14-32-16-6-26(7-17-32)28-10-20-34(21-11-28)24-30(31)4-1;;;;/h1-2,4-13,16-23H,3,14-15,24-25H2;4*1H/q+4;;;;/p-4.
What are the key properties of 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide?
5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide has a molecular weight of 778.23 g/mol, XLogP of -8.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide is sourced from PubChem (CID 10652817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).