(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin

C51H32Br3N7 — CID 87530513

IUPAC(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin
SMILESBrc1cncc(/C2=C3\C=CC(N3)/C(c3cncc(Br)c3)=c3/cc/c([nH]3)=C(\c3cncc(Br)c3)C3C=C/C(=C(\c4ccc5ccc6cccc7ccc4c5c67)c4ccc2[nH]4)N3)c1
InChIInChI=1S/C51H32Br3N7/c52-33-18-30(21-55-24-33)48-38-10-12-40(58-38)49(31-19-34(53)25-56-22-31)42-14-16-44(60-42)51(37-9-7-29-5-4-27-2-1-3-28-6-8-36(37)47(29)46(27)28)45-17-15-43(61-45)50(41-13-11-39(48)59-41)32-20-35(54)26-57-23-32/h1-26,38,43,58-61H/b48-39-,49-40-,50-41-,51-45-
InChIKeyWUYNIHFXDFQYIT-PSENAFFSSA-N
MW982.58 g/mol
LogP10.40
Rot. Bonds4

About (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin

(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin (PubChem CID 87530513) has the molecular formula C51H32Br3N7 and a molecular weight of 982.58 g/mol. Its IUPAC name is (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin.

Molecular Properties

Compound Name(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin
PubChem CID87530513
Molecular FormulaC51H32Br3N7
Molecular Weight982.58 g/mol
Exact Mass979.03
IUPAC Name(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin
SMILESBrc1cncc(/C2=C3\C=CC(N3)/C(c3cncc(Br)c3)=c3/cc/c([nH]3)=C(\c3cncc(Br)c3)C3C=C/C(=C(\c4ccc5ccc6cccc7ccc4c5c67)c4ccc2[nH]4)N3)c1
InChIInChI=1S/C51H32Br3N7/c52-33-18-30(21-55-24-33)48-38-10-12-40(58-38)49(31-19-34(53)25-56-22-31)42-14-16-44(60-42)51(37-9-7-29-5-4-27-2-1-3-28-6-8-36(37)47(29)46(27)28)45-17-15-43(61-45)50(41-13-11-39(48)59-41)32-20-35(54)26-57-23-32/h1-26,38,43,58-61H/b48-39-,49-40-,50-41-,51-45-
InChIKeyWUYNIHFXDFQYIT-PSENAFFSSA-N
XLogP10.40
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.58
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
CID 91568475
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
CID 86253771
3-pyren-1-ylpyridine
CID 58924967
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
1,8-di(pyren-1-yl)pyrene
CID 58915622
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
5-(5-bromo-3-pyridinyl)isoquinoline
CID 172649263
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
3-bromo-5-[3-(5-bromo-3-pyridinyl)phenyl]pyridine
CID 58321914
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951

Frequently Asked Questions

What is the IUPAC name of (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin?
The IUPAC name of (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin (CID 87530513) is (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin.
What is the SMILES notation for (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin?
The canonical SMILES for (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin is Brc1cncc(/C2=C3\C=CC(N3)/C(c3cncc(Br)c3)=c3/cc/c([nH]3)=C(\c3cncc(Br)c3)C3C=C/C(=C(\c4ccc5ccc6cccc7ccc4c5c67)c4ccc2[nH]4)N3)c1.
What is the InChIKey of (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin?
The InChIKey is WUYNIHFXDFQYIT-PSENAFFSSA-N. The full InChI is InChI=1S/C51H32Br3N7/c52-33-18-30(21-55-24-33)48-38-10-12-40(58-38)49(31-19-34(53)25-56-22-31)42-14-16-44(60-42)51(37-9-7-29-5-4-27-2-1-3-28-6-8-36(37)47(29)46(27)28)45-17-15-43(61-45)50(41-13-11-39(48)59-41)32-20-35(54)26-57-23-32/h1-26,38,43,58-61H/b48-39-,49-40-,50-41-,51-45-.
What are the key properties of (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin?
(4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin has a molecular weight of 982.58 g/mol, XLogP of 10.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,10Z,15Z,19Z)-5,15,20-tris(5-bromo-3-pyridinyl)-10-pyren-1-yl-1,14,21,22,23,24-hexahydroporphyrin is sourced from PubChem (CID 87530513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).