5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)

C46H56N4O4 — CID 139122548

IUPAC5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.COc1ccc(C2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)C(C)(c3ccc(OC)cc3)c3ccc([nH]3)C(C)(C)c3ccc2[nH]3)cc1
InChIInChI=1S/C40H44N4O2.2C3H6O/c1-37(2)29-17-21-33(41-29)39(5,25-9-13-27(45-7)14-10-25)35-23-19-31(43-35)38(3,4)32-20-24-36(44-32)40(6,34-22-18-30(37)42-34)26-11-15-28(46-8)16-12-26;2*1-3(2)4/h9-24,41-44H,1-8H3;2*1-2H3
InChIKeyZFWVUGOBQGDPNS-UHFFFAOYSA-N
MW728.98 g/mol
LogP9.88
Rot. Bonds4

About 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)

5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) (PubChem CID 139122548) has the molecular formula C46H56N4O4 and a molecular weight of 728.98 g/mol. Its IUPAC name is 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one).

Molecular Properties

Compound Name5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)
PubChem CID139122548
Molecular FormulaC46H56N4O4
Molecular Weight728.98 g/mol
Exact Mass728.43
IUPAC Name5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.COc1ccc(C2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)C(C)(c3ccc(OC)cc3)c3ccc([nH]3)C(C)(C)c3ccc2[nH]3)cc1
InChIInChI=1S/C40H44N4O2.2C3H6O/c1-37(2)29-17-21-33(41-29)39(5,25-9-13-27(45-7)14-10-25)35-23-19-31(43-35)38(3,4)32-20-24-36(44-32)40(6,34-22-18-30(37)42-34)26-11-15-28(46-8)16-12-26;2*1-3(2)4/h9-24,41-44H,1-8H3;2*1-2H3
InChIKeyZFWVUGOBQGDPNS-UHFFFAOYSA-N
XLogP9.88
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
4-[15-(4-Hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135409863
4-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135428027
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
5,15-Bis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11578252
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(4-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135438406
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135466605
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)?
The IUPAC name of 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) (CID 139122548) is 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one).
What is the SMILES notation for 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)?
The canonical SMILES for 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) is CC(C)=O.CC(C)=O.COc1ccc(C2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)C(C)(c3ccc(OC)cc3)c3ccc([nH]3)C(C)(C)c3ccc2[nH]3)cc1.
What is the InChIKey of 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)?
The InChIKey is ZFWVUGOBQGDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O2.2C3H6O/c1-37(2)29-17-21-33(41-29)39(5,25-9-13-27(45-7)14-10-25)35-23-19-31(43-35)38(3,4)32-20-24-36(44-32)40(6,34-22-18-30(37)42-34)26-11-15-28(46-8)16-12-26;2*1-3(2)4/h9-24,41-44H,1-8H3;2*1-2H3.
What are the key properties of 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one)?
5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) has a molecular weight of 728.98 g/mol, XLogP of 9.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-methoxyphenyl)-5,10,10,15,20,20-hexamethyl-21,22,23,24-tetrahydroporphyrin;bis(propan-2-one) is sourced from PubChem (CID 139122548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).