(3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine

C52H38N4 — CID 142324535

About (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine

(3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine (PubChem CID 142324535) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine.

Molecular Properties

• Compound Name: (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine
• PubChem CID: 142324535
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine
• SMILES: C=N/C(=C1C(=N\Cc2ccccc2)\C(C)(C)c2c\1ccc1ccccc21)n1c2c(c3ccc4c(ccc5c4c4cccc6c7ccccc7n5c64)c31)CCC=C2
• InChI: InChI=1S/C52H38N4/c1-52(2)47-33-17-8-7-16-32(33)24-25-40(47)46(50(52)54-30-31-14-5-4-6-15-31)51(53-3)56-43-23-12-10-19-35(43)38-27-26-36-39(48(38)56)28-29-44-45(36)41-21-13-20-37-34-18-9-11-22-42(34)55(44)49(37)41/h4-9,11-18,20-29H,3,10,19,30H2,1-2H3/b51-46+,54-50-
• InChIKey: WDONADXPKWMXLY-LHDLXWDQSA-N
• XLogP: 13.02
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine?

The IUPAC name of (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine (CID 142324535) is (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine.

What is the SMILES notation for (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine?

The canonical SMILES for (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine is C=N/C(=C1C(=N\Cc2ccccc2)\C(C)(C)c2c\1ccc1ccccc21)n1c2c(c3ccc4c(ccc5c4c4cccc6c7ccccc7n5c64)c31)CCC=C2.

What is the InChIKey of (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine?

The InChIKey is WDONADXPKWMXLY-LHDLXWDQSA-N. The full InChI is InChI=1S/C52H38N4/c1-52(2)47-33-17-8-7-16-32(33)24-25-40(47)46(50(52)54-30-31-14-5-4-6-15-31)51(53-3)56-43-23-12-10-19-35(43)38-27-26-36-39(48(38)56)28-29-44-45(36)41-21-13-20-37-34-18-9-11-22-42(34)55(44)49(37)41/h4-9,11-18,20-29H,3,10,19,30H2,1-2H3/b51-46+,54-50-.

What are the key properties of (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine?

(3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine has a molecular weight of 718.90 g/mol, XLogP of 13.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-benzyl-3-[13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),10,16,20,22,24,26(30),27-tridecaen-13-yl-(methylideneamino)methylidene]-1,1-dimethylcyclopenta[a]naphthalen-2-imine is sourced from PubChem (CID 142324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).