5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin

C76H48N4 — CID 54104978

IUPAC5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin
SMILESc1ccc2cc3c(C4=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc([nH]5)C(c5cccc6cc7ccccc7cc56)=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc4[nH]5)cccc3cc2c1
InChIInChI=1S/C76H48N4/c1-5-17-49-41-61-53(37-45(49)13-1)21-9-25-57(61)73-65-29-31-67(77-65)74(58-26-10-22-54-38-46-14-2-6-18-50(46)42-62(54)58)69-33-35-71(79-69)76(60-28-12-24-56-40-48-16-4-8-20-52(48)44-64(56)60)72-36-34-70(80-72)75(68-32-30-66(73)78-68)59-27-11-23-55-39-47-15-3-7-19-51(47)43-63(55)59/h1-44,77-80H
InChIKeyCEKNOARCHPIUMF-UHFFFAOYSA-N
MW1017.25 g/mol
LogP15.53
Rot. Bonds4

About 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 54104978) has the molecular formula C76H48N4 and a molecular weight of 1017.25 g/mol. Its IUPAC name is 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID54104978
Molecular FormulaC76H48N4
Molecular Weight1017.25 g/mol
Exact Mass1016.39
IUPAC Name5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin
SMILESc1ccc2cc3c(C4=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc([nH]5)C(c5cccc6cc7ccccc7cc56)=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc4[nH]5)cccc3cc2c1
InChIInChI=1S/C76H48N4/c1-5-17-49-41-61-53(37-45(49)13-1)21-9-25-57(61)73-65-29-31-67(77-65)74(58-26-10-22-54-38-46-14-2-6-18-50(46)42-62(54)58)69-33-35-71(79-69)76(60-28-12-24-56-40-48-16-4-8-20-52(48)44-64(56)60)72-36-34-70(80-72)75(68-32-30-66(73)78-68)59-27-11-23-55-39-47-15-3-7-19-51(47)43-63(55)59/h1-44,77-80H
InChIKeyCEKNOARCHPIUMF-UHFFFAOYSA-N
XLogP15.53
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.25
LogP ≤ 515.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

2-(2-Naphthyl)indole
CID 265232
5,10,15,20-Tetrakis(p-tolyl)porphyrin
CID 135401992
5,10,15,20-Tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 135404289
5,10,15,20-Tetrakis(3,5-bis(tert-butyl)phenyl)porphyrin
CID 135451950
Tetrabenzoporphine
CID 135437216
{2-[2-(3,5-Dimethyl-phenyl)-1H-indol-3-yl]-ethyl}-[4-(5,6,7,8-tetrahydro-naphthalen-2-yl)-butyl]-amine
CID 44267270
[29-(Aminomethyl)-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaen-14-yl]methanamine
CID 156012727
2-[2-(Naphth-2-yl)-1 h-indol-3-yl]-2-phenylacetonitrile
CID 118017440
meso-Tetra(3-methylphenyl) porphine
CID 135440475
Dispiro[cyclohexane-1,6'(5'H)-indolo[3,2-b]carbazole-12'(11'H),1''-cyclohexane]
CID 373633
3-[naphthalen-1-yl-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 3116331
2-[10,15,20-Tris(4-methylphenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]aniline
CID 44393343

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin (CID 54104978) is 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin is c1ccc2cc3c(C4=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc([nH]5)C(c5cccc6cc7ccccc7cc56)=c5ccc([nH]5)=C(c5cccc6cc7ccccc7cc56)c5ccc4[nH]5)cccc3cc2c1.
What is the InChIKey of 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is CEKNOARCHPIUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N4/c1-5-17-49-41-61-53(37-45(49)13-1)21-9-25-57(61)73-65-29-31-67(77-65)74(58-26-10-22-54-38-46-14-2-6-18-50(46)42-62(54)58)69-33-35-71(79-69)76(60-28-12-24-56-40-48-16-4-8-20-52(48)44-64(56)60)72-36-34-70(80-72)75(68-32-30-66(73)78-68)59-27-11-23-55-39-47-15-3-7-19-51(47)43-63(55)59/h1-44,77-80H.
What are the key properties of 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1017.25 g/mol, XLogP of 15.53, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetra(anthracen-1-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 54104978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).