18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile

C39H17N3O5 — CID 59760193

IUPAC18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)OC2=O
InChIInChI=1S/C39H17N3O5/c1-41-29-17-28-32-26(38(45)47-39(28)46)14-12-23-30-21(18-40)16-27-31-25(13-11-24(34(30)31)33(29)35(23)32)36(43)42(37(27)44)22-9-7-20(8-10-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2
InChIKeyAJYIOSFWLDXGOV-UHFFFAOYSA-N
MW607.58 g/mol
LogP7.86
Rot. Bonds3

About 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile

18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile (PubChem CID 59760193) has the molecular formula C39H17N3O5 and a molecular weight of 607.58 g/mol. Its IUPAC name is 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile.

Molecular Properties

Compound Name18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
PubChem CID59760193
Molecular FormulaC39H17N3O5
Molecular Weight607.58 g/mol
Exact Mass607.12
IUPAC Name18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)OC2=O
InChIInChI=1S/C39H17N3O5/c1-41-29-17-28-32-26(38(45)47-39(28)46)14-12-23-30-21(18-40)16-27-31-25(13-11-24(34(30)31)33(29)35(23)32)36(43)42(37(27)44)22-9-7-20(8-10-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2
InChIKeyAJYIOSFWLDXGOV-UHFFFAOYSA-N
XLogP7.86
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The IUPAC name of 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile (CID 59760193) is 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile.
What is the SMILES notation for 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The canonical SMILES for 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile is [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)OC2=O.
What is the InChIKey of 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The InChIKey is AJYIOSFWLDXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H17N3O5/c1-41-29-17-28-32-26(38(45)47-39(28)46)14-12-23-30-21(18-40)16-27-31-25(13-11-24(34(30)31)33(29)35(23)32)36(43)42(37(27)44)22-9-7-20(8-10-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2.
What are the key properties of 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile has a molecular weight of 607.58 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile is sourced from PubChem (CID 59760193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).