3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane

C45H54N4O2 — CID 158562210

About 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane

3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane (PubChem CID 158562210) has the molecular formula C45H54N4O2 and a molecular weight of 682.95 g/mol. Its IUPAC name is 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane.

Molecular Properties

• Compound Name: 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
• PubChem CID: 158562210
• Molecular Formula: C45H54N4O2
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.42
• IUPAC Name: 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
• SMILES: C.CC1(C)CC(C)(C)CC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)(C)CC(C)(C)C4)N6)=C3O)ccc3cccc(c13)N2
• InChI: InChI=1S/C44H50N4O2.CH4/c1-39(2)19-40(3,4)22-43(21-39)45-29-13-9-11-25-15-17-27(35(47-43)31(25)29)33-37(49)34(38(33)50)28-18-16-26-12-10-14-30-32(26)36(28)48-44(46-30)23-41(5,6)20-42(7,8)24-44;/h9-18,45-47,49H,19-24H2,1-8H3;1H4
• InChIKey: HXHZKUNUKJKKBM-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane?

The IUPAC name of 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane (CID 158562210) is 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane.

What is the SMILES notation for 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane?

The canonical SMILES for 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane is C.CC1(C)CC(C)(C)CC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)(C)CC(C)(C)C4)N6)=C3O)ccc3cccc(c13)N2.

What is the InChIKey of 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane?

The InChIKey is HXHZKUNUKJKKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O2.CH4/c1-39(2)19-40(3,4)22-43(21-39)45-29-13-9-11-25-15-17-27(35(47-43)31(25)29)33-37(49)34(38(33)50)28-18-16-26-12-10-14-30-32(26)36(28)48-44(46-30)23-41(5,6)20-42(7,8)24-44;/h9-18,45-47,49H,19-24H2,1-8H3;1H4.

What are the key properties of 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane?

3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane has a molecular weight of 682.95 g/mol, XLogP of 10.08, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane is sourced from PubChem (CID 158562210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).