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

C102H166N6O6 — CID 132542893

IUPAC2,13-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
SMILESCCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H166N6O6/c1-7-13-19-25-31-37-43-49-55-65-75-109-93-81-87(82-94(110-76-66-56-50-44-38-32-26-20-14-8-2)97(93)113-79-69-59-53-47-41-35-29-23-17-11-5)85-107-99-101(105-91-73-63-61-71-89(91)103-99)108(102-100(107)104-90-72-62-64-74-92(90)106-102)86-88-83-95(111-77-67-57-51-45-39-33-27-21-15-9-3)98(114-80-70-60-54-48-42-36-30-24-18-12-6)96(84-88)112-78-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-74,81-84H,7-60,65-70,75-80,85-86H2,1-6H3
InChIKeyJXBFEMUWXYZYQT-UHFFFAOYSA-N
MW1572.49 g/mol
LogP32.36
Rot. Bonds76

About 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

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 (PubChem CID 132542893) has the molecular formula C102H166N6O6 and a molecular weight of 1572.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,13-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
PubChem CID132542893
Molecular FormulaC102H166N6O6
Molecular Weight1572.49 g/mol
Exact Mass1571.29
IUPAC Name2,13-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
SMILESCCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H166N6O6/c1-7-13-19-25-31-37-43-49-55-65-75-109-93-81-87(82-94(110-76-66-56-50-44-38-32-26-20-14-8-2)97(93)113-79-69-59-53-47-41-35-29-23-17-11-5)85-107-99-101(105-91-73-63-61-71-89(91)103-99)108(102-100(107)104-90-72-62-64-74-92(90)106-102)86-88-83-95(111-77-67-57-51-45-39-33-27-21-15-9-3)98(114-80-70-60-54-48-42-36-30-24-18-12-6)96(84-88)112-78-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-74,81-84H,7-60,65-70,75-80,85-86H2,1-6H3
InChIKeyJXBFEMUWXYZYQT-UHFFFAOYSA-N
XLogP32.36
TPSA113.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds76
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.49
LogP ≤ 532.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
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5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
(4-heptoxyquinolin-2-yl)methanamine
CID 63377719
2,3-didodecoxyquinoxaline
CID 139934452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c3nc4ccccc4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is JXBFEMUWXYZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H166N6O6/c1-7-13-19-25-31-37-43-49-55-65-75-109-93-81-87(82-94(110-76-66-56-50-44-38-32-26-20-14-8-2)97(93)113-79-69-59-53-47-41-35-29-23-17-11-5)85-107-99-101(105-91-73-63-61-71-89(91)103-99)108(102-100(107)104-90-72-62-64-74-92(90)106-102)86-88-83-95(111-77-67-57-51-45-39-33-27-21-15-9-3)98(114-80-70-60-54-48-42-36-30-24-18-12-6)96(84-88)112-78-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-74,81-84H,7-60,65-70,75-80,85-86H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1572.49 g/mol, XLogP of 32.36, 76 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132542893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).