zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide

C90H92Br2N6Zn — CID 139260814

IUPACzinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
SMILESCCn1c2ccc(Br)cc2c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)c3cc(Br)ccc3n5CC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2]
InChIInChI=1S/C90H92Br2N6.Zn/c1-21-97-78-31-23-51(41-66(78)68-46-62(91)25-33-80(68)97)64-48-76-83(54-37-58(87(9,10)11)44-59(38-54)88(12,13)14)72-29-27-70(93-72)82(53-35-56(85(3,4)5)43-57(36-53)86(6,7)8)71-28-30-73(94-71)84(55-39-60(89(15,16)17)45-61(40-55)90(18,19)20)77-49-65(75(96-77)50-74(64)95-76)52-24-32-79-67(42-52)69-47-63(92)26-34-81(69)98(79)22-2;/h23-50H,21-22H2,1-20H3;/q-2;+2/b74-50-,75-50-,82-70-,82-71-,83-72-,83-76-,84-73-,84-77-;
InChIKeyVNOQPYDLEJFLRR-XRRFHXDOSA-N
MW1482.97 g/mol
LogP25.56
Rot. Bonds7

About zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide

zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide (PubChem CID 139260814) has the molecular formula C90H92Br2N6Zn and a molecular weight of 1482.97 g/mol. Its IUPAC name is zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
PubChem CID139260814
Molecular FormulaC90H92Br2N6Zn
Molecular Weight1482.97 g/mol
Exact Mass1478.50
IUPAC Namezinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
SMILESCCn1c2ccc(Br)cc2c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)c3cc(Br)ccc3n5CC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2]
InChIInChI=1S/C90H92Br2N6.Zn/c1-21-97-78-31-23-51(41-66(78)68-46-62(91)25-33-80(68)97)64-48-76-83(54-37-58(87(9,10)11)44-59(38-54)88(12,13)14)72-29-27-70(93-72)82(53-35-56(85(3,4)5)43-57(36-53)86(6,7)8)71-28-30-73(94-71)84(55-39-60(89(15,16)17)45-61(40-55)90(18,19)20)77-49-65(75(96-77)50-74(64)95-76)52-24-32-79-67(42-52)69-47-63(92)26-34-81(69)98(79)22-2;/h23-50H,21-22H2,1-20H3;/q-2;+2/b74-50-,75-50-,82-70-,82-71-,83-72-,83-76-,84-73-,84-77-;
InChIKeyVNOQPYDLEJFLRR-XRRFHXDOSA-N
XLogP25.56
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.97
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-6,9-diphenylcarbazole
CID 57746295
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
CID 16218121
3,6-Dibromo-9-(4-tert-butylphenyl)-9H-carbazole
CID 59557273
3,6-Ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
CID 99652784
6,6'-Dibromo-9,9'-diphenyl-3,3'-bicarbazole
CID 131852839
3-[9-[(3-Bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide
CID 163322264
3H-Carbazolium, 3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-9-ethyl-, sulfate (1:1)
CID 44146295
1,1,1-Tris(9-methyl-3-carbazolyl)-2,2,2-trifluoroethane
CID 2843025
6-bromo-9-ethyl-1,4-dimethyl-9H-carbazole
CID 139060494
2-[3-[3,5-bis[9-[2-(diethylamino)ethyl]carbazol-3-yl]phenyl]carbazol-9-yl]-N,N-diethylethanamine
CID 172439909
3-[3,5-Bis[9-(2-pyrrolidin-1-ylethyl)carbazol-3-yl]phenyl]-9-(2-pyrrolidin-1-ylethyl)carbazole
CID 172450808
3-[3,5-Bis[9-(3-pyrrolidin-1-ylpropyl)carbazol-3-yl]phenyl]-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 172466876

Frequently Asked Questions

What is the IUPAC name of zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide (CID 139260814) is zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide is CCn1c2ccc(Br)cc2c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)c3cc(Br)ccc3n5CC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2].
What is the InChIKey of zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The InChIKey is VNOQPYDLEJFLRR-XRRFHXDOSA-N. The full InChI is InChI=1S/C90H92Br2N6.Zn/c1-21-97-78-31-23-51(41-66(78)68-46-62(91)25-33-80(68)97)64-48-76-83(54-37-58(87(9,10)11)44-59(38-54)88(12,13)14)72-29-27-70(93-72)82(53-35-56(85(3,4)5)43-57(36-53)86(6,7)8)71-28-30-73(94-71)84(55-39-60(89(15,16)17)45-61(40-55)90(18,19)20)77-49-65(75(96-77)50-74(64)95-76)52-24-32-79-67(42-52)69-47-63(92)26-34-81(69)98(79)22-2;/h23-50H,21-22H2,1-20H3;/q-2;+2/b74-50-,75-50-,82-70-,82-71-,83-72-,83-76-,84-73-,84-77-;.
What are the key properties of zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide has a molecular weight of 1482.97 g/mol, XLogP of 25.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 139260814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).