7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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

C60H52N4O4 — CID 89018466

IUPAC7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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)C(C(C)C)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C(C)C)C(C)C)C5=O
InChIInChI=1S/C60H52N4O4/c1-31(2)55(32(3)4)63-57(65)43-22-19-40-41-20-23-45-53-47(60(68)64(59(45)67)56(33(5)6)34(7)8)30-46(51(54(41)53)42-21-24-44(58(63)66)52(43)50(40)42)36-17-15-35(16-18-36)37-27-38(48-13-9-11-25-61-48)29-39(28-37)49-14-10-12-26-62-49/h9-34,55-56H,1-8H3
InChIKeyMZFVCBJTHWPKRO-UHFFFAOYSA-N
MW893.10 g/mol
LogP13.75
Rot. Bonds10

About 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 89018466) has the molecular formula C60H52N4O4 and a molecular weight of 893.10 g/mol. Its IUPAC name is 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 CID89018466
Molecular FormulaC60H52N4O4
Molecular Weight893.10 g/mol
Exact Mass892.40
IUPAC Name7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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)C(C(C)C)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C(C)C)C(C)C)C5=O
InChIInChI=1S/C60H52N4O4/c1-31(2)55(32(3)4)63-57(65)43-22-19-40-41-20-23-45-53-47(60(68)64(59(45)67)56(33(5)6)34(7)8)30-46(51(54(41)53)42-21-24-44(58(63)66)52(43)50(40)42)36-17-15-35(16-18-36)37-27-38(48-13-9-11-25-61-48)29-39(28-37)49-14-10-12-26-62-49/h9-34,55-56H,1-8H3
InChIKeyMZFVCBJTHWPKRO-UHFFFAOYSA-N
XLogP13.75
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 89018466) is 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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)C(C(C)C)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C(C)C)C(C)C)C5=O.
What is the InChIKey of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 MZFVCBJTHWPKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N4O4/c1-31(2)55(32(3)4)63-57(65)43-22-19-40-41-20-23-45-53-47(60(68)64(59(45)67)56(33(5)6)34(7)8)30-46(51(54(41)53)42-21-24-44(58(63)66)52(43)50(40)42)36-17-15-35(16-18-36)37-27-38(48-13-9-11-25-61-48)29-39(28-37)49-14-10-12-26-62-49/h9-34,55-56H,1-8H3.
What are the key properties of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 893.10 g/mol, XLogP of 13.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-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 89018466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).