N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

C60H58N8O12 — CID 135431105

IUPACN-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
SMILESO=C(NC(CO)CO)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NC(CO)CO)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NC(CO)CO)cc4)c4nc(c(-c5ccc(C(=O)NC(CO)CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H58N8O12/c69-25-41(26-70)61-57(77)37-9-1-33(2-10-37)53-45-17-19-47(65-45)54(34-3-11-38(12-4-34)58(78)62-42(27-71)28-72)49-21-23-51(67-49)56(36-7-15-40(16-8-36)60(80)64-44(31-75)32-76)52-24-22-50(68-52)55(48-20-18-46(53)66-48)35-5-13-39(14-6-35)59(79)63-43(29-73)30-74/h1-24,41-44,65,68-76H,25-32H2,(H,61,77)(H,62,78)(H,63,79)(H,64,80)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyOQDZUYCEDVSJNN-YFLSTINXSA-N
MW1083.17 g/mol
LogP3.66
Rot. Bonds20

About N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 135431105) has the molecular formula C60H58N8O12 and a molecular weight of 1083.17 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
PubChem CID135431105
Molecular FormulaC60H58N8O12
Molecular Weight1083.17 g/mol
Exact Mass1082.42
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
SMILESO=C(NC(CO)CO)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NC(CO)CO)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NC(CO)CO)cc4)c4nc(c(-c5ccc(C(=O)NC(CO)CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H58N8O12/c69-25-41(26-70)61-57(77)37-9-1-33(2-10-37)53-45-17-19-47(65-45)54(34-3-11-38(12-4-34)58(78)62-42(27-71)28-72)49-21-23-51(67-49)56(36-7-15-40(16-8-36)60(80)64-44(31-75)32-76)52-24-22-50(68-52)55(48-20-18-46(53)66-48)35-5-13-39(14-6-35)59(79)63-43(29-73)30-74/h1-24,41-44,65,68-76H,25-32H2,(H,61,77)(H,62,78)(H,63,79)(H,64,80)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyOQDZUYCEDVSJNN-YFLSTINXSA-N
XLogP3.66
TPSA335.60 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.17
LogP ≤ 53.66
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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Related Compounds

N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
CID 137229236
N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135526929
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 177424993
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (CID 135431105) is N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is O=C(NC(CO)CO)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NC(CO)CO)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NC(CO)CO)cc4)c4nc(c(-c5ccc(C(=O)NC(CO)CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The InChIKey is OQDZUYCEDVSJNN-YFLSTINXSA-N. The full InChI is InChI=1S/C60H58N8O12/c69-25-41(26-70)61-57(77)37-9-1-33(2-10-37)53-45-17-19-47(65-45)54(34-3-11-38(12-4-34)58(78)62-42(27-71)28-72)49-21-23-51(67-49)56(36-7-15-40(16-8-36)60(80)64-44(31-75)32-76)52-24-22-50(68-52)55(48-20-18-46(53)66-48)35-5-13-39(14-6-35)59(79)63-43(29-73)30-74/h1-24,41-44,65,68-76H,25-32H2,(H,61,77)(H,62,78)(H,63,79)(H,64,80)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 1083.17 g/mol, XLogP of 3.66, 20 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 135431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).