5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

C84H46N4 — CID 87080336

IUPAC5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1
InChIInChI=1S/C84H46N4/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51/h1-44,85,88H/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-
InChIKeyMHUIYCZMGCDJQU-DINWVDFOSA-N
MW1111.32 g/mol
LogP22.91
Rot. Bonds4

About 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin

5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (PubChem CID 87080336) has the molecular formula C84H46N4 and a molecular weight of 1111.32 g/mol. Its IUPAC name is 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
PubChem CID87080336
Molecular FormulaC84H46N4
Molecular Weight1111.32 g/mol
Exact Mass1110.37
IUPAC Name5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1
InChIInChI=1S/C84H46N4/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51/h1-44,85,88H/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-
InChIKeyMHUIYCZMGCDJQU-DINWVDFOSA-N
XLogP22.91
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.32
LogP ≤ 522.91
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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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin (CID 87080336) is 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccc3ccc4cccc5ccc1c3c45)c1ccc([nH]1)c(-c1ccc3ccc4cccc5ccc1c3c45)c1nc(c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccc([nH]3)c2-c2ccc3ccc4cccc5ccc2c3c45)C=C1.
What is the InChIKey of 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
The InChIKey is MHUIYCZMGCDJQU-DINWVDFOSA-N. The full InChI is InChI=1S/C84H46N4/c1-5-45-13-17-53-25-33-61(57-29-21-49(9-1)73(45)77(53)57)81-65-37-39-67(85-65)82(62-34-26-54-18-14-46-6-2-10-50-22-30-58(62)78(54)74(46)50)69-41-43-71(87-69)84(64-36-28-56-20-16-48-8-4-12-52-24-32-60(64)80(56)76(48)52)72-44-42-70(88-72)83(68-40-38-66(81)86-68)63-35-27-55-19-15-47-7-3-11-51-23-31-59(63)79(55)75(47)51/h1-44,85,88H/b81-65-,81-66-,82-67-,82-69-,83-68-,83-70-,84-71-,84-72-.
What are the key properties of 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin has a molecular weight of 1111.32 g/mol, XLogP of 22.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 87080336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).