7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile

C52H38N6O4 — CID 118893722

IUPAC7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(C#N)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C52H38N6O4/c1-23(2)31-11-9-12-32(24(3)4)47(31)57-49(59)35-15-27(19-53)39-41-29(21-55)17-37-44-38(52(62)58(51(37)61)48-33(25(5)6)13-10-14-34(48)26(7)8)18-30(22-56)42(46(41)44)40-28(20-54)16-36(50(57)60)43(35)45(39)40/h9-18,23-26H,1-8H3
InChIKeyPYUZUVRGTVPJJW-UHFFFAOYSA-N
MW810.91 g/mol
LogP11.32
Rot. Bonds6

About 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile

7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile (PubChem CID 118893722) has the molecular formula C52H38N6O4 and a molecular weight of 810.91 g/mol. Its IUPAC name is 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile.

Molecular Properties

Compound Name7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
PubChem CID118893722
Molecular FormulaC52H38N6O4
Molecular Weight810.91 g/mol
Exact Mass810.30
IUPAC Name7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(C#N)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C52H38N6O4/c1-23(2)31-11-9-12-32(24(3)4)47(31)57-49(59)35-15-27(19-53)39-41-29(21-55)17-37-44-38(52(62)58(51(37)61)48-33(25(5)6)13-10-14-34(48)26(7)8)18-30(22-56)42(46(41)44)40-28(20-54)16-36(50(57)60)43(35)45(39)40/h9-18,23-26H,1-8H3
InChIKeyPYUZUVRGTVPJJW-UHFFFAOYSA-N
XLogP11.32
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.91
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile?
The IUPAC name of 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile (CID 118893722) is 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile.
What is the SMILES notation for 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile?
The canonical SMILES for 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(C#N)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile?
The InChIKey is PYUZUVRGTVPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N6O4/c1-23(2)31-11-9-12-32(24(3)4)47(31)57-49(59)35-15-27(19-53)39-41-29(21-55)17-37-44-38(52(62)58(51(37)61)48-33(25(5)6)13-10-14-34(48)26(7)8)18-30(22-56)42(46(41)44)40-28(20-54)16-36(50(57)60)43(35)45(39)40/h9-18,23-26H,1-8H3.
What are the key properties of 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile?
7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile has a molecular weight of 810.91 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile is sourced from PubChem (CID 118893722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).