manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

C84H38Br8MnN4+2 — CID 175074369

IUPACmanganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1[nH]c(c(Br)c1Br)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3[nH]c(c(Br)c3Br)c2-c2ccc3ccc4cccc5ccc2c3c45)C(Br)=C1Br.[Mn+2]
InChIInChI=1S/C84H38Br8N4.Mn/c85-69-71(87)79-66(54-34-26-46-18-14-38-6-2-10-42-22-30-50(54)62(46)58(38)42)81-73(89)75(91)83(95-81)68(56-36-28-48-20-16-40-8-4-12-44-24-32-52(56)64(48)60(40)44)84-76(92)74(90)82(96-84)67(55-35-27-47-19-15-39-7-3-11-43-23-31-51(55)63(47)59(39)43)80-72(88)70(86)78(94-80)65(77(69)93-79)53-33-25-45-17-13-37-5-1-9-41-21-29-49(53)61(45)57(37)41;/h1-36,93,96H;/q;+2/b77-65-,78-65-,79-66-,80-67-,81-66-,82-67-,83-68-,84-68-;
InChIKeyIUNHUWQWGLPSEG-YHBMYVKRSA-N
MW1797.43 g/mol
LogP28.85
Rot. Bonds4

About manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (PubChem CID 175074369) has the molecular formula C84H38Br8MnN4+2 and a molecular weight of 1797.43 g/mol. Its IUPAC name is manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Namemanganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
PubChem CID175074369
Molecular FormulaC84H38Br8MnN4+2
Molecular Weight1797.43 g/mol
Exact Mass1788.59
IUPAC Namemanganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESBrC1=C(Br)c2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1[nH]c(c(Br)c1Br)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3[nH]c(c(Br)c3Br)c2-c2ccc3ccc4cccc5ccc2c3c45)C(Br)=C1Br.[Mn+2]
InChIInChI=1S/C84H38Br8N4.Mn/c85-69-71(87)79-66(54-34-26-46-18-14-38-6-2-10-42-22-30-50(54)62(46)58(38)42)81-73(89)75(91)83(95-81)68(56-36-28-48-20-16-40-8-4-12-44-24-32-52(56)64(48)60(40)44)84-76(92)74(90)82(96-84)67(55-35-27-47-19-15-39-7-3-11-43-23-31-51(55)63(47)59(39)43)80-72(88)70(86)78(94-80)65(77(69)93-79)53-33-25-45-17-13-37-5-1-9-41-21-29-49(53)61(45)57(37)41;/h1-36,93,96H;/q;+2/b77-65-,78-65-,79-66-,80-67-,81-66-,82-67-,83-68-,84-68-;
InChIKeyIUNHUWQWGLPSEG-YHBMYVKRSA-N
XLogP28.85
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001797.43
LogP ≤ 528.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175010116
1,8-di(pyren-1-yl)pyrene
CID 58915622
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951
1-(8-bromonaphthalen-1-yl)pyrene
CID 102029905
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 170360196
CID 158015419
CID 158015419
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
3-pyren-1-yl-2H-azirine
CID 122207976
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789

Frequently Asked Questions

What is the IUPAC name of manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The IUPAC name of manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (CID 175074369) is manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The canonical SMILES for manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is BrC1=C(Br)c2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1[nH]c(c(Br)c1Br)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3[nH]c(c(Br)c3Br)c2-c2ccc3ccc4cccc5ccc2c3c45)C(Br)=C1Br.[Mn+2].
What is the InChIKey of manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The InChIKey is IUNHUWQWGLPSEG-YHBMYVKRSA-N. The full InChI is InChI=1S/C84H38Br8N4.Mn/c85-69-71(87)79-66(54-34-26-46-18-14-38-6-2-10-42-22-30-50(54)62(46)58(38)42)81-73(89)75(91)83(95-81)68(56-36-28-48-20-16-40-8-4-12-44-24-32-52(56)64(48)60(40)44)84-76(92)74(90)82(96-84)67(55-35-27-47-19-15-39-7-3-11-43-23-31-51(55)63(47)59(39)43)80-72(88)70(86)78(94-80)65(77(69)93-79)53-33-25-45-17-13-37-5-1-9-41-21-29-49(53)61(45)57(37)41;/h1-36,93,96H;/q;+2/b77-65-,78-65-,79-66-,80-67-,81-66-,82-67-,83-68-,84-68-;.
What are the key properties of manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin has a molecular weight of 1797.43 g/mol, XLogP of 28.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 175074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).