4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde

C40H44N4O4 — CID 154202644

IUPAC4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CC2)cc1
InChIInChI=1S/C40H44N4O4/c45-29-37-9-1-33(2-10-37)25-41-17-19-42(26-34-3-11-38(30-46)12-4-34)21-23-44(28-36-7-15-40(32-48)16-8-36)24-22-43(20-18-41)27-35-5-13-39(31-47)14-6-35/h1-16,29-32H,17-28H2
InChIKeyXDPRJPPATIGRHF-UHFFFAOYSA-N
MW644.82 g/mol
LogP5.26
Rot. Bonds12

About 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde

4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde (PubChem CID 154202644) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
PubChem CID154202644
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CC2)cc1
InChIInChI=1S/C40H44N4O4/c45-29-37-9-1-33(2-10-37)25-41-17-19-42(26-34-3-11-38(30-46)12-4-34)21-23-44(28-36-7-15-40(32-48)16-8-36)24-22-43(20-18-41)27-35-5-13-39(31-47)14-6-35/h1-16,29-32H,17-28H2
InChIKeyXDPRJPPATIGRHF-UHFFFAOYSA-N
XLogP5.26
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
CID 142962773
cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
CID 158328899
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
CID 135269722
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
4-(tetrazol-1-ylmethyl)benzaldehyde
CID 86665339
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]piperazine
CID 20736265
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde (CID 154202644) is 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde is O=Cc1ccc(CN2CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CCN(Cc3ccc(C=O)cc3)CC2)cc1.
What is the InChIKey of 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde?
The InChIKey is XDPRJPPATIGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O4/c45-29-37-9-1-33(2-10-37)25-41-17-19-42(26-34-3-11-38(30-46)12-4-34)21-23-44(28-36-7-15-40(32-48)16-8-36)24-22-43(20-18-41)27-35-5-13-39(31-47)14-6-35/h1-16,29-32H,17-28H2.
What are the key properties of 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde?
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde has a molecular weight of 644.82 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 154202644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).