5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin

C42H32N4 — CID 136843859

IUPAC5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(C4=CC=CC4)c4ccc([nH]4)c(C4=CC=CC4)c4nc(c(C5=CC=CC5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H32N4/c1-26-14-16-30(17-15-26)42-37-24-22-35(45-37)40(28-10-4-5-11-28)33-20-18-31(43-33)39(27-8-2-3-9-27)32-19-21-34(44-32)41(29-12-6-7-13-29)36-23-25-38(42)46-36/h2-8,10,12,14-25,43,46H,9,11,13H2,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-
InChIKeyBIOPLCAGDILLBI-DGDPQLBNSA-N
MW592.75 g/mol
LogP10.66
Rot. Bonds4

About 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin

5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 136843859) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin
PubChem CID136843859
Molecular FormulaC42H32N4
Molecular Weight592.75 g/mol
Exact Mass592.26
IUPAC Name5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(C4=CC=CC4)c4ccc([nH]4)c(C4=CC=CC4)c4nc(c(C5=CC=CC5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H32N4/c1-26-14-16-30(17-15-26)42-37-24-22-35(45-37)40(28-10-4-5-11-28)33-20-18-31(43-33)39(27-8-2-3-9-27)32-19-21-34(44-32)41(29-12-6-7-13-29)36-23-25-38(42)46-36/h2-8,10,12,14-25,43,46H,9,11,13H2,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-
InChIKeyBIOPLCAGDILLBI-DGDPQLBNSA-N
XLogP10.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
5,10,15-tris(4-methylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 135590703
5,10,15,20-tetrakis(4-methylphenyl)-2,3,7,8,21,23-hexahydroporphyrin
CID 136801563

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin (CID 136843859) is 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(C4=CC=CC4)c4ccc([nH]4)c(C4=CC=CC4)c4nc(c(C5=CC=CC5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is BIOPLCAGDILLBI-DGDPQLBNSA-N. The full InChI is InChI=1S/C42H32N4/c1-26-14-16-30(17-15-26)42-37-24-22-35(45-37)40(28-10-4-5-11-28)33-20-18-31(43-33)39(27-8-2-3-9-27)32-19-21-34(44-32)41(29-12-6-7-13-29)36-23-25-38(42)46-36/h2-8,10,12,14-25,43,46H,9,11,13H2,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-.
What are the key properties of 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin?
5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 592.75 g/mol, XLogP of 10.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).