22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

C32H20N4O4 — CID 58151067

IUPAC22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(C(C)C)C6=O)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C32H20N4O4/c1-13(2)35-29(37)18-9-7-17-26-22(34-5)11-21-25-19(30(38)36(14(3)4)32(21)40)8-6-16(28(25)26)23-15(12-33)10-20(31(35)39)24(18)27(17)23/h6-11,13-14H,1-4H3
InChIKeyVQTOKGVHGBGEDJ-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.17
Rot. Bonds2

About 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (PubChem CID 58151067) has the molecular formula C32H20N4O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

Molecular Properties

Compound Name22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
PubChem CID58151067
Molecular FormulaC32H20N4O4
Molecular Weight524.54 g/mol
Exact Mass524.15
IUPAC Name22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(C(C)C)C6=O)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C32H20N4O4/c1-13(2)35-29(37)18-9-7-17-26-22(34-5)11-21-25-19(30(38)36(14(3)4)32(21)40)8-6-16(28(25)26)23-15(12-33)10-20(31(35)39)24(18)27(17)23/h6-11,13-14H,1-4H3
InChIKeyVQTOKGVHGBGEDJ-UHFFFAOYSA-N
XLogP6.17
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (CID 58151067) is 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.
What is the SMILES notation for 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The canonical SMILES for 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(C(C)C)C6=O)C(=O)N(C(C)C)C2=O.
What is the InChIKey of 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The InChIKey is VQTOKGVHGBGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O4/c1-13(2)35-29(37)18-9-7-17-26-22(34-5)11-21-25-19(30(38)36(14(3)4)32(21)40)8-6-16(28(25)26)23-15(12-33)10-20(31(35)39)24(18)27(17)23/h6-11,13-14H,1-4H3.
What are the key properties of 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile has a molecular weight of 524.54 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is sourced from PubChem (CID 58151067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).