4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

C40H36BN5O3 — CID 165406338

IUPAC4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCC1(C)OB(c2ccc(CNC(=O)c3ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)[nH]7)[nH]6)C=C5)cc3)cc2)OC1(C)C
InChIInChI=1S/C40H36BN5O3/c1-39(2)40(3,4)49-41(48-39)28-11-5-25(6-12-28)24-42-38(47)27-9-7-26(8-10-27)37-35-19-17-33(45-35)22-31-15-13-29(43-31)21-30-14-16-32(44-30)23-34-18-20-36(37)46-34/h5-23,43-44H,24H2,1-4H3,(H,42,47)/b29-21-,30-21-,31-22-,32-23-,33-22-,34-23-,37-35-,37-36-
InChIKeyPPNZOAQUZANNGI-KPWFUAEASA-N
MW645.57 g/mol
LogP7.55
Rot. Bonds5

About 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (PubChem CID 165406338) has the molecular formula C40H36BN5O3 and a molecular weight of 645.57 g/mol. Its IUPAC name is 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
PubChem CID165406338
Molecular FormulaC40H36BN5O3
Molecular Weight645.57 g/mol
Exact Mass645.29
IUPAC Name4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCC1(C)OB(c2ccc(CNC(=O)c3ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)[nH]7)[nH]6)C=C5)cc3)cc2)OC1(C)C
InChIInChI=1S/C40H36BN5O3/c1-39(2)40(3,4)49-41(48-39)28-11-5-25(6-12-28)24-42-38(47)27-9-7-26(8-10-27)37-35-19-17-33(45-35)22-31-15-13-29(43-31)21-30-14-16-32(44-30)23-34-18-20-36(37)46-34/h5-23,43-44H,24H2,1-4H3,(H,42,47)/b29-21-,30-21-,31-22-,32-23-,33-22-,34-23-,37-35-,37-36-
InChIKeyPPNZOAQUZANNGI-KPWFUAEASA-N
XLogP7.55
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.57
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide
CID 165406315
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
CID 87118280
2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate
CID 101360826
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[3-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
CID 45266210
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 170600608
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
CID 162514521
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960

Frequently Asked Questions

What is the IUPAC name of 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (CID 165406338) is 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is CC1(C)OB(c2ccc(CNC(=O)c3ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)[nH]7)[nH]6)C=C5)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The InChIKey is PPNZOAQUZANNGI-KPWFUAEASA-N. The full InChI is InChI=1S/C40H36BN5O3/c1-39(2)40(3,4)49-41(48-39)28-11-5-25(6-12-28)24-42-38(47)27-9-7-26(8-10-27)37-35-19-17-33(45-35)22-31-15-13-29(43-31)21-30-14-16-32(44-30)23-34-18-20-36(37)46-34/h5-23,43-44H,24H2,1-4H3,(H,42,47)/b29-21-,30-21-,31-22-,32-23-,33-22-,34-23-,37-35-,37-36-.
What are the key properties of 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide has a molecular weight of 645.57 g/mol, XLogP of 7.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 165406338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).