N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide

C47H31N5O — CID 170006404

About N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide

N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide (PubChem CID 170006404) has the molecular formula C47H31N5O and a molecular weight of 681.80 g/mol. Its IUPAC name is N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide.

Molecular Properties

• Compound Name: N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide
• PubChem CID: 170006404
• Molecular Formula: C47H31N5O
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.25
• IUPAC Name: N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide
• SMILES: [H]/N=C(\NC)n1c(=O)c2c(ccc3c4c5ccccc5ccc4n(-c4ccccc4)c32)c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21
• InChI: InChI=1S/C47H31N5O/c1-49-47(48)52-44-35(23-25-37-41-33-19-11-9-13-29(33)21-27-39(41)51(45(37)44)31-16-6-3-7-17-31)34-22-24-36-40-32-18-10-8-12-28(32)20-26-38(40)50(30-14-4-2-5-15-30)43(36)42(34)46(52)53/h2-27H,1H3,(H2,48,49)
• InChIKey: QUKYYYLZAFGNEG-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 67.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide?

The IUPAC name of N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide (CID 170006404) is N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide.

What is the SMILES notation for N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide?

The canonical SMILES for N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide is [H]/N=C(\NC)n1c(=O)c2c(ccc3c4c5ccccc5ccc4n(-c4ccccc4)c32)c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21.

What is the InChIKey of N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide?

The InChIKey is QUKYYYLZAFGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5O/c1-49-47(48)52-44-35(23-25-37-41-33-19-11-9-13-29(33)21-27-39(41)51(45(37)44)31-16-6-3-7-17-31)34-22-24-36-40-32-18-10-8-12-28(32)20-26-38(40)50(30-14-4-2-5-15-30)43(36)42(34)46(52)53/h2-27H,1H3,(H2,48,49).

What are the key properties of N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide?

N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide has a molecular weight of 681.80 g/mol, XLogP of 10.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-20-oxo-16,23-diphenyl-16,19,23-triazanonacyclo[19.15.0.02,18.05,17.06,15.07,12.022,34.024,33.027,32]hexatriaconta-1(21),2(18),3,5(17),6(15),7,9,11,13,22(34),24(33),25,27,29,31,35-hexadecaene-19-carboximidamide is sourced from PubChem (CID 170006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).