2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone

C42H36N2O4 — CID 91349960

About 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone

2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone (PubChem CID 91349960) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone.

Molecular Properties

• Compound Name: 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone
• PubChem CID: 91349960
• Molecular Formula: C42H36N2O4
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.27
• IUPAC Name: 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone
• SMILES: CCC12C(=O)N(C)C(=O)C1(CC)c1c3ccccc3c3c4c(ccc2c14)C1(CC)c2ccc4c5c(ccc(c25)C31CC)C(=O)N(C)C4=O
• InChI: InChI=1S/C42H36N2O4/c1-7-39-25-17-15-23-29-24(36(46)43(5)35(23)45)16-18-26(30(25)29)40(39,8-2)33-21-13-11-12-14-22(21)34-32-28(20-19-27(39)31(32)33)41(9-3)37(47)44(6)38(48)42(34,41)10-4/h11-20H,7-10H2,1-6H3
• InChIKey: GXLOOBFUONLPBV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	7.40
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'}

Frequently Asked Questions

What is the IUPAC name of 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone?

The IUPAC name of 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone (CID 91349960) is 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone.

What is the SMILES notation for 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone?

The canonical SMILES for 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone is CCC12C(=O)N(C)C(=O)C1(CC)c1c3ccccc3c3c4c(ccc2c14)C1(CC)c2ccc4c5c(ccc(c25)C31CC)C(=O)N(C)C4=O.

What is the InChIKey of 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone?

The InChIKey is GXLOOBFUONLPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-7-39-25-17-15-23-29-24(36(46)43(5)35(23)45)16-18-26(30(25)29)40(39,8-2)33-21-13-11-12-14-22(21)34-32-28(20-19-27(39)31(32)33)41(9-3)37(47)44(6)38(48)42(34,41)10-4/h11-20H,7-10H2,1-6H3.

What are the key properties of 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone?

2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone has a molecular weight of 632.76 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,14,19,23-tetraethyl-8,21-dimethyl-8,21-diazadecacyclo[16.12.2.23,6.02,14.04,13.05,10.015,31.019,23.024,32.025,30]tetratriaconta-1(31),3(34),4(13),5(10),6(33),11,15,17,24(32),25,27,29-dodecaene-7,9,20,22-tetrone is sourced from PubChem (CID 91349960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).