dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C76H42N12Zn2 — CID 22835599

IUPACdizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C(c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)=C1.[Zn+2].[Zn+2]
InChIInChI=1S/C76H42N12.2Zn/c1-5-19-43(20-6-1)64-57-35-36-58(77-57)65(44-21-7-2-8-22-44)60-39-40-62(79-60)67(46-25-11-4-12-26-46)68-55(42-63(80-68)66(45-23-9-3-10-24-45)61-38-37-59(64)78-61)47-33-34-54-56(41-47)76-87-74-53-32-18-17-31-52(53)72(85-74)83-70-49-28-14-13-27-48(49)69(81-70)82-71-50-29-15-16-30-51(50)73(84-71)86-75(54)88-76;;/h1-42H;;/q-4;2*+2/b64-57-,64-59-,65-58-,65-60-,66-61-,66-63-,67-62-,68-67-;;
InChIKeyBYYPPUWYXLOLHL-ICMPBDMISA-N
MW1254.04 g/mol
LogP16.44
Rot. Bonds5

About dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 22835599) has the molecular formula C76H42N12Zn2 and a molecular weight of 1254.04 g/mol. Its IUPAC name is dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Namedizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID22835599
Molecular FormulaC76H42N12Zn2
Molecular Weight1254.04 g/mol
Exact Mass1250.22
IUPAC Namedizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C(c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)=C1.[Zn+2].[Zn+2]
InChIInChI=1S/C76H42N12.2Zn/c1-5-19-43(20-6-1)64-57-35-36-58(77-57)65(44-21-7-2-8-22-44)60-39-40-62(79-60)67(46-25-11-4-12-26-46)68-55(42-63(80-68)66(45-23-9-3-10-24-45)61-38-37-59(64)78-61)47-33-34-54-56(41-47)76-87-74-53-32-18-17-31-52(53)72(85-74)83-70-49-28-14-13-27-48(49)69(81-70)82-71-50-29-15-16-30-51(50)73(84-71)86-75(54)88-76;;/h1-42H;;/q-4;2*+2/b64-57-,64-59-,65-58-,65-60-,66-61-,66-63-,67-62-,68-67-;;
InChIKeyBYYPPUWYXLOLHL-ICMPBDMISA-N
XLogP16.44
TPSA159.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.04
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 22835599) is dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C(c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)=C1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is BYYPPUWYXLOLHL-ICMPBDMISA-N. The full InChI is InChI=1S/C76H42N12.2Zn/c1-5-19-43(20-6-1)64-57-35-36-58(77-57)65(44-21-7-2-8-22-44)60-39-40-62(79-60)67(46-25-11-4-12-26-46)68-55(42-63(80-68)66(45-23-9-3-10-24-45)61-38-37-59(64)78-61)47-33-34-54-56(41-47)76-87-74-53-32-18-17-31-52(53)72(85-74)83-70-49-28-14-13-27-48(49)69(81-70)82-71-50-29-15-16-30-51(50)73(84-71)86-75(54)88-76;;/h1-42H;;/q-4;2*+2/b64-57-,64-59-,65-58-,65-60-,66-61-,66-63-,67-62-,68-67-;;.
What are the key properties of dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1254.04 g/mol, XLogP of 16.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 22835599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).