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)cyclobutane-1,3-dione

C44H50N4O2 — CID 90732046

IUPAC2-(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)cyclobutane-1,3-dione
SMILESCC1(C)CC(C)(C)CC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)(C)CC(C)(C)C4)N6)C3=O)ccc3cccc(c13)N2
InChIInChI=1S/C44H50N4O2/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/h9-18,33,45-47H,19-24H2,1-8H3/b34-28-
InChIKeyBHNDWZUIGJTQFD-BFYITVNDSA-N
MW666.91 g/mol
LogP8.83
Rot. Bonds1

About 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)cyclobutane-1,3-dione

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)cyclobutane-1,3-dione (PubChem CID 90732046) has the molecular formula C44H50N4O2 and a molecular weight of 666.91 g/mol. Its IUPAC name is 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)cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-(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)cyclobutane-1,3-dione
PubChem CID90732046
Molecular FormulaC44H50N4O2
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Name2-(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)cyclobutane-1,3-dione
SMILESCC1(C)CC(C)(C)CC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)(C)CC(C)(C)C4)N6)C3=O)ccc3cccc(c13)N2
InChIInChI=1S/C44H50N4O2/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/h9-18,33,45-47H,19-24H2,1-8H3/b34-28-
InChIKeyBHNDWZUIGJTQFD-BFYITVNDSA-N
XLogP8.83
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 157256714
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one
CID 155277459
(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
CID 159771736
CID 160551563
CID 160551563
3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
CID 161464856
N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide
CID 155176195
2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-[9-[3-[9-[3-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-2,4-dioxidocyclobutyl]-3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-2-oxido-4-oxocyclobutyl]-3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]cyclobutane-1,3-diolate
CID 167366415
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,5'-indeno[1,2-b]pyridine]-4-yl-4-spiro[1H-perimidine-2,5'-indeno[1,2-b]pyridine]-4-ylidenecyclobut-2-en-1-one
CID 155639652
2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 59171464
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
(4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one
CID 139493324

Frequently Asked Questions

What is the IUPAC name of 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)cyclobutane-1,3-dione?
The IUPAC name of 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)cyclobutane-1,3-dione (CID 90732046) is 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)cyclobutane-1,3-dione.
What is the SMILES notation for 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)cyclobutane-1,3-dione?
The canonical SMILES for 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)cyclobutane-1,3-dione is CC1(C)CC(C)(C)CC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)(C)CC(C)(C)C4)N6)C3=O)ccc3cccc(c13)N2.
What is the InChIKey of 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)cyclobutane-1,3-dione?
The InChIKey is BHNDWZUIGJTQFD-BFYITVNDSA-N. The full InChI is InChI=1S/C44H50N4O2/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/h9-18,33,45-47H,19-24H2,1-8H3/b34-28-.
What are the key properties of 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)cyclobutane-1,3-dione?
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)cyclobutane-1,3-dione has a molecular weight of 666.91 g/mol, XLogP of 8.83, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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)cyclobutane-1,3-dione is sourced from PubChem (CID 90732046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).