triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide

C65H48BrN2OPS2 — CID 71508568

IUPACtriphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccccc2)C=C1.[Br-]
InChIInChI=1S/C65H48N2OPS2.BrH/c1-7-20-46(21-8-1)62-54-36-37-55(66-54)63(47-22-9-2-10-23-47)60-42-43-61(71-60)65(57-39-38-56(67-57)64(48-24-11-3-12-25-48)59-41-40-58(62)70-59)49-32-34-50(35-33-49)68-44-19-45-69(51-26-13-4-14-27-51,52-28-15-5-16-29-52)53-30-17-6-18-31-53;/h1-18,20-43H,19,44-45H2;1H/q+1;/p-1/b62-54-,62-58-,63-55-,63-60-,64-56-,64-59-,65-57-,65-61-;
InChIKeyXUZQPIRCPUQNHL-XGADAQGJSA-M
MW1048.12 g/mol
LogP13.56
Rot. Bonds12

About triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide

triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide (PubChem CID 71508568) has the molecular formula C65H48BrN2OPS2 and a molecular weight of 1048.12 g/mol. Its IUPAC name is triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide.

Molecular Properties

Compound Nametriphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide
PubChem CID71508568
Molecular FormulaC65H48BrN2OPS2
Molecular Weight1048.12 g/mol
Exact Mass1046.21
IUPAC Nametriphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccccc2)C=C1.[Br-]
InChIInChI=1S/C65H48N2OPS2.BrH/c1-7-20-46(21-8-1)62-54-36-37-55(66-54)63(47-22-9-2-10-23-47)60-42-43-61(71-60)65(57-39-38-56(67-57)64(48-24-11-3-12-25-48)59-41-40-58(62)70-59)49-32-34-50(35-33-49)68-44-19-45-69(51-26-13-4-14-27-51,52-28-15-5-16-29-52)53-30-17-6-18-31-53;/h1-18,20-43H,19,44-45H2;1H/q+1;/p-1/b62-54-,62-58-,63-55-,63-60-,64-56-,64-59-,65-57-,65-61-;
InChIKeyXUZQPIRCPUQNHL-XGADAQGJSA-M
XLogP13.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide?
The IUPAC name of triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide (CID 71508568) is triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide.
What is the SMILES notation for triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide?
The canonical SMILES for triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide is C1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccccc2)C=C1.[Br-].
What is the InChIKey of triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide?
The InChIKey is XUZQPIRCPUQNHL-XGADAQGJSA-M. The full InChI is InChI=1S/C65H48N2OPS2.BrH/c1-7-20-46(21-8-1)62-54-36-37-55(66-54)63(47-22-9-2-10-23-47)60-42-43-61(71-60)65(57-39-38-56(67-57)64(48-24-11-3-12-25-48)59-41-40-58(62)70-59)49-32-34-50(35-33-49)68-44-19-45-69(51-26-13-4-14-27-51,52-28-15-5-16-29-52)53-30-17-6-18-31-53;/h1-18,20-43H,19,44-45H2;1H/q+1;/p-1/b62-54-,62-58-,63-55-,63-60-,64-56-,64-59-,65-57-,65-61-;.
What are the key properties of triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide?
triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide has a molecular weight of 1048.12 g/mol, XLogP of 13.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium bromide is sourced from PubChem (CID 71508568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).