7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C98H142N2O10 — CID 101043451

IUPAC7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCC(C)CCCC(C)CCOc1cc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c2)C6=O)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C98H142N2O10/c1-63(2)25-19-31-69(13)45-51-105-85-57-75(58-86(106-52-46-70(14)32-20-26-64(3)4)93(85)109-55-49-73(17)35-23-29-67(9)10)61-99-95(101)81-41-37-77-79-39-43-83-92-84(44-40-80(90(79)92)78-38-42-82(96(99)102)91(81)89(77)78)98(104)100(97(83)103)62-76-59-87(107-53-47-71(15)33-21-27-65(5)6)94(110-56-50-74(18)36-24-30-68(11)12)88(60-76)108-54-48-72(16)34-22-28-66(7)8/h37-44,57-60,63-74H,19-36,45-56,61-62H2,1-18H3
InChIKeyFUXHMRCLPIJZEO-UHFFFAOYSA-N
MW1508.22 g/mol
LogP26.72
Rot. Bonds52

About 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 101043451) has the molecular formula C98H142N2O10 and a molecular weight of 1508.22 g/mol. Its IUPAC name is 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID101043451
Molecular FormulaC98H142N2O10
Molecular Weight1508.22 g/mol
Exact Mass1507.07
IUPAC Name7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCC(C)CCCC(C)CCOc1cc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c2)C6=O)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C98H142N2O10/c1-63(2)25-19-31-69(13)45-51-105-85-57-75(58-86(106-52-46-70(14)32-20-26-64(3)4)93(85)109-55-49-73(17)35-23-29-67(9)10)61-99-95(101)81-41-37-77-79-39-43-83-92-84(44-40-80(90(79)92)78-38-42-82(96(99)102)91(81)89(77)78)98(104)100(97(83)103)62-76-59-87(107-53-47-71(15)33-21-27-65(5)6)94(110-56-50-74(18)36-24-30-68(11)12)88(60-76)108-54-48-72(16)34-22-28-66(7)8/h37-44,57-60,63-74H,19-36,45-56,61-62H2,1-18H3
InChIKeyFUXHMRCLPIJZEO-UHFFFAOYSA-N
XLogP26.72
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.22
LogP ≤ 526.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 101043451) is 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CC(C)CCCC(C)CCOc1cc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c2)C6=O)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C.
What is the InChIKey of 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is FUXHMRCLPIJZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H142N2O10/c1-63(2)25-19-31-69(13)45-51-105-85-57-75(58-86(106-52-46-70(14)32-20-26-64(3)4)93(85)109-55-49-73(17)35-23-29-67(9)10)61-99-95(101)81-41-37-77-79-39-43-83-92-84(44-40-80(90(79)92)78-38-42-82(96(99)102)91(81)89(77)78)98(104)100(97(83)103)62-76-59-87(107-53-47-71(15)33-21-27-65(5)6)94(110-56-50-74(18)36-24-30-68(11)12)88(60-76)108-54-48-72(16)34-22-28-66(7)8/h37-44,57-60,63-74H,19-36,45-56,61-62H2,1-18H3.
What are the key properties of 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1508.22 g/mol, XLogP of 26.72, 52 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 101043451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).