4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide

C45H31N5O — CID 139213731

IUPAC4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
SMILESNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H31N5O/c46-45(51)32-18-16-31(17-19-32)44-39-26-24-37(49-39)42(29-12-6-2-7-13-29)35-22-20-33(47-35)41(28-10-4-1-5-11-28)34-21-23-36(48-34)43(30-14-8-3-9-15-30)38-25-27-40(44)50-38/h1-27,47,50H,(H2,46,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyCHDRGKIOXBPLEW-LWQDQPMZSA-N
MW657.78 g/mol
LogP10.42
Rot. Bonds5

About 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide (PubChem CID 139213731) has the molecular formula C45H31N5O and a molecular weight of 657.78 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
PubChem CID139213731
Molecular FormulaC45H31N5O
Molecular Weight657.78 g/mol
Exact Mass657.25
IUPAC Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
SMILESNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H31N5O/c46-45(51)32-18-16-31(17-19-32)44-39-26-24-37(49-39)42(29-12-6-2-7-13-29)35-22-20-33(47-35)41(28-10-4-1-5-11-28)34-21-23-36(48-34)43(30-14-8-3-9-15-30)38-25-27-40(44)50-38/h1-27,47,50H,(H2,46,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyCHDRGKIOXBPLEW-LWQDQPMZSA-N
XLogP10.42
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?
The IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide (CID 139213731) is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?
The canonical SMILES for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide is NC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?
The InChIKey is CHDRGKIOXBPLEW-LWQDQPMZSA-N. The full InChI is InChI=1S/C45H31N5O/c46-45(51)32-18-16-31(17-19-32)44-39-26-24-37(49-39)42(29-12-6-2-7-13-29)35-22-20-33(47-35)41(28-10-4-1-5-11-28)34-21-23-36(48-34)43(30-14-8-3-9-15-30)38-25-27-40(44)50-38/h1-27,47,50H,(H2,46,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide has a molecular weight of 657.78 g/mol, XLogP of 10.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide is sourced from PubChem (CID 139213731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).