5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C50H40N2O4 — CID 139187783

About 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 139187783) has the molecular formula C50H40N2O4 and a molecular weight of 732.88 g/mol. Its IUPAC name is 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 139187783
• Molecular Formula: C50H40N2O4
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.30
• IUPAC Name: 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CCCCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)ccc(c23)C1=O
• InChI: InChI=1S/C50H40N2O4/c1-6-7-25-51-47(53)38-16-10-14-33-31(18-22-39(43(33)38)48(51)54)30-17-19-35-37-21-24-41-45-40(23-20-36(44(37)45)34-15-9-13-32(30)42(34)35)49(55)52(50(41)56)46-28(26(2)3)11-8-12-29(46)27(4)5/h8-24,26-27H,6-7,25H2,1-5H3
• InChIKey: GSYVFJVHJRSTEF-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 139187783) is 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCCCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)ccc(c23)C1=O.

What is the InChIKey of 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is GSYVFJVHJRSTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O4/c1-6-7-25-51-47(53)38-16-10-14-33-31(18-22-39(43(33)38)48(51)54)30-17-19-35-37-21-24-41-45-40(23-20-36(44(37)45)34-15-9-13-32(30)42(34)35)49(55)52(50(41)56)46-28(26(2)3)11-8-12-29(46)27(4)5/h8-24,26-27H,6-7,25H2,1-5H3.

What are the key properties of 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 732.88 g/mol, XLogP of 12.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 139187783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).