(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one

C62H34N8O2 — CID 155639663

About (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one

(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one (PubChem CID 155639663) has the molecular formula C62H34N8O2 and a molecular weight of 923.01 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one
• PubChem CID: 155639663
• Molecular Formula: C62H34N8O2
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.28
• IUPAC Name: (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one
• SMILES: O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3nc4cc5ccccc5cc4nc32)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2nc3cc4ccccc4cc3nc21
• InChI: InChI=1S/C62H34N8O2/c71-57-51(39-25-23-31-15-9-21-43-49(31)53(39)69-61(67-43)41-19-7-5-17-37(41)55-59(61)65-47-29-35-13-3-1-11-33(35)27-45(47)63-55)58(72)52(57)40-26-24-32-16-10-22-44-50(32)54(40)70-62(68-44)42-20-8-6-18-38(42)56-60(62)66-48-30-36-14-4-2-12-34(36)28-46(48)64-56/h1-30,67-69,71H/b52-40-
• InChIKey: QCLUCZZODUODAA-CSUCSSQVSA-N
• XLogP: 11.53
• TPSA: 137.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one?

The IUPAC name of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one (CID 155639663) is (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one?

The canonical SMILES for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one is O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3nc4cc5ccccc5cc4nc32)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2nc3cc4ccccc4cc3nc21.

What is the InChIKey of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one?

The InChIKey is QCLUCZZODUODAA-CSUCSSQVSA-N. The full InChI is InChI=1S/C62H34N8O2/c71-57-51(39-25-23-31-15-9-21-43-49(31)53(39)69-61(67-43)41-19-7-5-17-37(41)55-59(61)65-47-29-35-13-3-1-11-33(35)27-45(47)63-55)58(72)52(57)40-26-24-32-16-10-22-44-50(32)54(40)70-62(68-44)42-20-8-6-18-38(42)56-60(62)66-48-30-36-14-4-2-12-34(36)28-46(48)64-56/h1-30,67-69,71H/b52-40-.

What are the key properties of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one?

(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one has a molecular weight of 923.01 g/mol, XLogP of 11.53, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155639663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).