3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium

C86H68N2O2P2S2+2 — CID 71508571

IUPAC3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C=C1
InChIInChI=1S/C86H68N2O2P2S2/c1-9-27-63(28-10-1)83-75-51-53-77(87-75)85(65-43-47-67(48-44-65)89-59-25-61-91(69-31-13-3-14-32-69,70-33-15-4-16-34-70)71-35-17-5-18-36-71)81-57-58-82(94-81)86(78-54-52-76(88-78)84(64-29-11-2-12-30-64)80-56-55-79(83)93-80)66-45-49-68(50-46-66)90-60-26-62-92(72-37-19-6-20-38-72,73-39-21-7-22-40-73)74-41-23-8-24-42-74/h1-24,27-58H,25-26,59-62H2/q+2/b83-75-,83-79-,84-76-,84-80-,85-77-,85-81-,86-78-,86-82-
InChIKeyZWPCWXDMWPKRIX-BQYRYBLYSA-N
MW1287.58 g/mol
LogP20.32
Rot. Bonds20

About 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium

3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium (PubChem CID 71508571) has the molecular formula C86H68N2O2P2S2+2 and a molecular weight of 1287.58 g/mol. Its IUPAC name is 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium.

Molecular Properties

Compound Name3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium
PubChem CID71508571
Molecular FormulaC86H68N2O2P2S2+2
Molecular Weight1287.58 g/mol
Exact Mass1286.42
IUPAC Name3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C=C1
InChIInChI=1S/C86H68N2O2P2S2/c1-9-27-63(28-10-1)83-75-51-53-77(87-75)85(65-43-47-67(48-44-65)89-59-25-61-91(69-31-13-3-14-32-69,70-33-15-4-16-34-70)71-35-17-5-18-36-71)81-57-58-82(94-81)86(78-54-52-76(88-78)84(64-29-11-2-12-30-64)80-56-55-79(83)93-80)66-45-49-68(50-46-66)90-60-26-62-92(72-37-19-6-20-38-72,73-39-21-7-22-40-73)74-41-23-8-24-42-74/h1-24,27-58H,25-26,59-62H2/q+2/b83-75-,83-79-,84-76-,84-80-,85-77-,85-81-,86-78-,86-82-
InChIKeyZWPCWXDMWPKRIX-BQYRYBLYSA-N
XLogP20.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.58
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium?
The IUPAC name of 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium (CID 71508571) is 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium.
What is the SMILES notation for 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium?
The canonical SMILES for 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium is C1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C=C1.
What is the InChIKey of 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium?
The InChIKey is ZWPCWXDMWPKRIX-BQYRYBLYSA-N. The full InChI is InChI=1S/C86H68N2O2P2S2/c1-9-27-63(28-10-1)83-75-51-53-77(87-75)85(65-43-47-67(48-44-65)89-59-25-61-91(69-31-13-3-14-32-69,70-33-15-4-16-34-70)71-35-17-5-18-36-71)81-57-58-82(94-81)86(78-54-52-76(88-78)84(64-29-11-2-12-30-64)80-56-55-79(83)93-80)66-45-49-68(50-46-66)90-60-26-62-92(72-37-19-6-20-38-72,73-39-21-7-22-40-73)74-41-23-8-24-42-74/h1-24,27-58H,25-26,59-62H2/q+2/b83-75-,83-79-,84-76-,84-80-,85-77-,85-81-,86-78-,86-82-.
What are the key properties of 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium?
3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium has a molecular weight of 1287.58 g/mol, XLogP of 20.32, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,12-diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-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-triphenylphosphanium is sourced from PubChem (CID 71508571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).