3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide

C44H36Br4N4 — CID 53309854

IUPAC3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1ccc2c3c4ccccc4c(c2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C3
InChIInChI=1S/C44H36N4.4BrH/c1-2-6-40-39(5-1)43-31-47-25-17-37(18-26-47)35-13-21-45(22-14-35)29-33-9-11-34(12-10-33)30-46-23-15-36(16-24-46)38-19-27-48(28-20-38)32-44(40)42-8-4-3-7-41(42)43;;;;/h1-28H,29-32H2;4*1H/q+4;;;;/p-4
InChIKeyFQISKTLXLLOFPK-UHFFFAOYSA-J
MW940.42 g/mol
LogP-5.00
Rot. Bonds

About 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide

3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide (PubChem CID 53309854) has the molecular formula C44H36Br4N4 and a molecular weight of 940.42 g/mol. Its IUPAC name is 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide.

Molecular Properties

Compound Name3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
PubChem CID53309854
Molecular FormulaC44H36Br4N4
Molecular Weight940.42 g/mol
Exact Mass935.97
IUPAC Name3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1ccc2c3c4ccccc4c(c2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C3
InChIInChI=1S/C44H36N4.4BrH/c1-2-6-40-39(5-1)43-31-47-25-17-37(18-26-47)35-13-21-45(22-14-35)29-33-9-11-34(12-10-33)30-46-23-15-36(16-24-46)38-19-27-48(28-20-38)32-44(40)42-8-4-3-7-41(42)43;;;;/h1-28H,29-32H2;4*1H/q+4;;;;/p-4
InChIKeyFQISKTLXLLOFPK-UHFFFAOYSA-J
XLogP-5.00
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500940.42
LogP ≤ 5-5.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide with MolForge

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Related Compounds

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CID 102025049
24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene
CID 15328515
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CID 10652817
11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene
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8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
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3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol
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Frequently Asked Questions

What is the IUPAC name of 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide?
The IUPAC name of 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide (CID 53309854) is 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide.
What is the SMILES notation for 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide?
The canonical SMILES for 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide is [Br-].[Br-].[Br-].[Br-].c1ccc2c3c4ccccc4c(c2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C3.
What is the InChIKey of 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide?
The InChIKey is FQISKTLXLLOFPK-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H36N4.4BrH/c1-2-6-40-39(5-1)43-31-47-25-17-37(18-26-47)35-13-21-45(22-14-35)29-33-9-11-34(12-10-33)30-46-23-15-36(16-24-46)38-19-27-48(28-20-38)32-44(40)42-8-4-3-7-41(42)43;;;;/h1-28H,29-32H2;4*1H/q+4;;;;/p-4.
What are the key properties of 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide?
3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide has a molecular weight of 940.42 g/mol, XLogP of -5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide is sourced from PubChem (CID 53309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).