3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide

C45H32N4O4 — CID 134334345

About 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide

3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide (PubChem CID 134334345) has the molecular formula C45H32N4O4 and a molecular weight of 692.78 g/mol. Its IUPAC name is 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide.

Molecular Properties

• Compound Name: 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide
• PubChem CID: 134334345
• Molecular Formula: C45H32N4O4
• Molecular Weight: 692.78 g/mol
• Exact Mass: 692.24
• IUPAC Name: 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide
• SMILES: Cc1ccc(C(C)N(C=O)C(=O)c2cc(C#N)c3c4ccc5c6c(cc(C#N)c(c7ccc(C)c2c73)c64)C(=O)N(C(C)c2ccc(C)cc2)C5=O)cc1
• InChI: InChI=1S/C45H32N4O4/c1-23-6-11-28(12-7-23)26(4)48(22-50)43(51)35-18-30(20-46)38-33-16-17-34-40-36(45(53)49(44(34)52)27(5)29-13-8-24(2)9-14-29)19-31(21-47)39(42(33)40)32-15-10-25(3)37(35)41(32)38/h6-19,22,26-27H,1-5H3
• InChIKey: HBBXLMNWCQHLCM-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 122.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.78
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide?

The IUPAC name of 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide (CID 134334345) is 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide.

What is the SMILES notation for 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide?

The canonical SMILES for 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide is Cc1ccc(C(C)N(C=O)C(=O)c2cc(C#N)c3c4ccc5c6c(cc(C#N)c(c7ccc(C)c2c73)c64)C(=O)N(C(C)c2ccc(C)cc2)C5=O)cc1.

What is the InChIKey of 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide?

The InChIKey is HBBXLMNWCQHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O4/c1-23-6-11-28(12-7-23)26(4)48(22-50)43(51)35-18-30(20-46)38-33-16-17-34-40-36(45(53)49(44(34)52)27(5)29-13-8-24(2)9-14-29)19-31(21-47)39(42(33)40)32-15-10-25(3)37(35)41(32)38/h6-19,22,26-27H,1-5H3.

What are the key properties of 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide?

3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide has a molecular weight of 692.78 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12-dicyano-N-formyl-7-methyl-N,16-bis[1-(4-methylphenyl)ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxamide is sourced from PubChem (CID 134334345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).