2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C87H136N6O15 — CID 132542894

IUPAC2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C87H136N6O15/c1-7-10-13-16-19-22-25-28-31-38-45-103-78-66-72(67-79(104-46-39-32-29-26-23-20-17-14-11-8-2)82(78)107-47-40-33-30-27-24-21-18-15-12-9-3)70-92-84-86(90-76-43-36-34-41-74(76)88-84)93(87-85(92)89-75-42-35-37-44-77(75)91-87)71-73-68-80(105-63-60-100-57-54-97-51-48-94-4)83(108-65-62-102-59-56-99-53-50-96-6)81(69-73)106-64-61-101-58-55-98-52-49-95-5/h34-37,41-44,66-69H,7-33,38-40,45-65,70-71H2,1-6H3
InChIKeyPEHVXKZUPNRMEE-UHFFFAOYSA-N
MW1506.07 g/mol
LogP19.64
Rot. Bonds70

About 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 132542894) has the molecular formula C87H136N6O15 and a molecular weight of 1506.07 g/mol. Its IUPAC name is 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID132542894
Molecular FormulaC87H136N6O15
Molecular Weight1506.07 g/mol
Exact Mass1505.01
IUPAC Name2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C87H136N6O15/c1-7-10-13-16-19-22-25-28-31-38-45-103-78-66-72(67-79(104-46-39-32-29-26-23-20-17-14-11-8-2)82(78)107-47-40-33-30-27-24-21-18-15-12-9-3)70-92-84-86(90-76-43-36-34-41-74(76)88-84)93(87-85(92)89-75-42-35-37-44-77(75)91-87)71-73-68-80(105-63-60-100-57-54-97-51-48-94-4)83(108-65-62-102-59-56-99-53-50-96-6)81(69-73)106-64-61-101-58-55-98-52-49-95-5/h34-37,41-44,66-69H,7-33,38-40,45-65,70-71H2,1-6H3
InChIKeyPEHVXKZUPNRMEE-UHFFFAOYSA-N
XLogP19.64
TPSA196.49 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds70
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.07
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,13-bis[(3,4,5-tridodecoxyphenyl)methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 132542893
2,3-bis[2-(2-methoxyethoxy)ethoxy]phenazine
CID 156904974
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
CID 101118536
4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
CID 101118538
4-pentoxyquinolin-2-amine
CID 118174578
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
(4-heptoxyquinolin-2-yl)methanamine
CID 63377719

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 132542894) is 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is CCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is PEHVXKZUPNRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H136N6O15/c1-7-10-13-16-19-22-25-28-31-38-45-103-78-66-72(67-79(104-46-39-32-29-26-23-20-17-14-11-8-2)82(78)107-47-40-33-30-27-24-21-18-15-12-9-3)70-92-84-86(90-76-43-36-34-41-74(76)88-84)93(87-85(92)89-75-42-35-37-44-77(75)91-87)71-73-68-80(105-63-60-100-57-54-97-51-48-94-4)83(108-65-62-102-59-56-99-53-50-96-6)81(69-73)106-64-61-101-58-55-98-52-49-95-5/h34-37,41-44,66-69H,7-33,38-40,45-65,70-71H2,1-6H3.
What are the key properties of 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 1506.07 g/mol, XLogP of 19.64, 70 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-tridodecoxyphenyl)methyl]-13-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 132542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).