4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid

C40H30N4O2 — CID 171344617

IUPAC4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C40H30N4O2/c1-23-3-7-25(8-4-23)37-31-17-15-29(41-31)30-16-18-32(42-30)38(26-9-5-24(2)6-10-26)34-20-22-36(44-34)39(35-21-19-33(37)43-35)27-11-13-28(14-12-27)40(45)46/h3-22,41-43H,1-2H3,(H,45,46)/b30-29-,37-31-,37-33-,38-32-,38-34-,39-35-,39-36-
InChIKeyDQGVXMJIMBKMGU-PPJLITIUSA-N
MW598.71 g/mol
LogP10.01
Rot. Bonds4

About 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid

4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid (PubChem CID 171344617) has the molecular formula C40H30N4O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid
PubChem CID171344617
Molecular FormulaC40H30N4O2
Molecular Weight598.71 g/mol
Exact Mass598.24
IUPAC Name4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C40H30N4O2/c1-23-3-7-25(8-4-23)37-31-17-15-29(41-31)30-16-18-32(42-30)38(26-9-5-24(2)6-10-26)34-20-22-36(44-34)39(35-21-19-33(37)43-35)27-11-13-28(14-12-27)40(45)46/h3-22,41-43H,1-2H3,(H,45,46)/b30-29-,37-31-,37-33-,38-32-,38-34-,39-35-,39-36-
InChIKeyDQGVXMJIMBKMGU-PPJLITIUSA-N
XLogP10.01
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid?
The IUPAC name of 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid (CID 171344617) is 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid.
What is the SMILES notation for 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid?
The canonical SMILES for 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid is Cc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid?
The InChIKey is DQGVXMJIMBKMGU-PPJLITIUSA-N. The full InChI is InChI=1S/C40H30N4O2/c1-23-3-7-25(8-4-23)37-31-17-15-29(41-31)30-16-18-32(42-30)38(26-9-5-24(2)6-10-26)34-20-22-36(44-34)39(35-21-19-33(37)43-35)27-11-13-28(14-12-27)40(45)46/h3-22,41-43H,1-2H3,(H,45,46)/b30-29-,37-31-,37-33-,38-32-,38-34-,39-35-,39-36-.
What are the key properties of 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid?
4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid has a molecular weight of 598.71 g/mol, XLogP of 10.01, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,15-bis(4-methylphenyl)-22,24-dihydro-21H-corrin-10-yl]benzoic acid is sourced from PubChem (CID 171344617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).