2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide

C68H54Br4N8 — CID 25170698

IUPAC2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
SMILESC1=C/C2=C(\c3ccc(C[n+]4ccccc4)cc3)c3c[nH]c(c3)/C(c3ccc(C[n+]4ccccc4)cc3)=C3/C=CC(=N3)/C(c3ccc(C[n+]4ccccc4)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C[n+]4ccccc4)cc3)C1=N2.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C68H54N8.4BrH/c1-5-35-73(36-6-1)45-49-13-21-53(22-14-49)65-57-43-64(69-44-57)68(56-27-19-52(20-28-56)48-76-41-11-4-12-42-76)63-34-33-62(72-63)67(55-25-17-51(18-26-55)47-75-39-9-3-10-40-75)61-32-31-60(71-61)66(59-30-29-58(65)70-59)54-23-15-50(16-24-54)46-74-37-7-2-8-38-74;;;;/h1-44,69,71H,45-48H2;4*1H/q+4;;;;/p-4/b65-58-,66-60-,67-61-,68-63-;;;;
InChIKeyOCSFFQNEBNNZKA-LIRLDCPPSA-J
MW1302.85 g/mol
LogP-2.65
Rot. Bonds12

About 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide

2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide (PubChem CID 25170698) has the molecular formula C68H54Br4N8 and a molecular weight of 1302.85 g/mol. Its IUPAC name is 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide.

Molecular Properties

Compound Name2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
PubChem CID25170698
Molecular FormulaC68H54Br4N8
Molecular Weight1302.85 g/mol
Exact Mass1298.12
IUPAC Name2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
SMILESC1=C/C2=C(\c3ccc(C[n+]4ccccc4)cc3)c3c[nH]c(c3)/C(c3ccc(C[n+]4ccccc4)cc3)=C3/C=CC(=N3)/C(c3ccc(C[n+]4ccccc4)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C[n+]4ccccc4)cc3)C1=N2.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C68H54N8.4BrH/c1-5-35-73(36-6-1)45-49-13-21-53(22-14-49)65-57-43-64(69-44-57)68(56-27-19-52(20-28-56)48-76-41-11-4-12-42-76)63-34-33-62(72-63)67(55-25-17-51(18-26-55)47-75-39-9-3-10-40-75)61-32-31-60(71-61)66(59-30-29-58(65)70-59)54-23-15-50(16-24-54)46-74-37-7-2-8-38-74;;;;/h1-44,69,71H,45-48H2;4*1H/q+4;;;;/p-4/b65-58-,66-60-,67-61-,68-63-;;;;
InChIKeyOCSFFQNEBNNZKA-LIRLDCPPSA-J
XLogP-2.65
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001302.85
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide?
The IUPAC name of 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide (CID 25170698) is 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide.
What is the SMILES notation for 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide?
The canonical SMILES for 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide is C1=C/C2=C(\c3ccc(C[n+]4ccccc4)cc3)c3c[nH]c(c3)/C(c3ccc(C[n+]4ccccc4)cc3)=C3/C=CC(=N3)/C(c3ccc(C[n+]4ccccc4)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C[n+]4ccccc4)cc3)C1=N2.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide?
The InChIKey is OCSFFQNEBNNZKA-LIRLDCPPSA-J. The full InChI is InChI=1S/C68H54N8.4BrH/c1-5-35-73(36-6-1)45-49-13-21-53(22-14-49)65-57-43-64(69-44-57)68(56-27-19-52(20-28-56)48-76-41-11-4-12-42-76)63-34-33-62(72-63)67(55-25-17-51(18-26-55)47-75-39-9-3-10-40-75)61-32-31-60(71-61)66(59-30-29-58(65)70-59)54-23-15-50(16-24-54)46-74-37-7-2-8-38-74;;;;/h1-44,69,71H,45-48H2;4*1H/q+4;;;;/p-4/b65-58-,66-60-,67-61-,68-63-;;;;.
What are the key properties of 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide?
2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide has a molecular weight of 1302.85 g/mol, XLogP of -2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide is sourced from PubChem (CID 25170698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).