(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one

C60H51N4O2+ — CID 170195794

IUPAC(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3c4c(cccc24)N(c2ccccc2)C2(CCCCC2)N3c2ccccc2)=C(O)/C1=c1/ccc2c3c(cccc13)N(c1ccccc1)C1(CCCCC1)[N+]=2c1ccccc1
InChIInChI=1S/C60H50N4O2/c65-57-55(47-33-35-51-53-45(47)29-19-31-49(53)61(41-21-7-1-8-22-41)59(37-15-5-16-38-59)63(51)43-25-11-3-12-26-43)58(66)56(57)48-34-36-52-54-46(48)30-20-32-50(54)62(42-23-9-2-10-24-42)60(39-17-6-18-40-60)64(52)44-27-13-4-14-28-44/h1-4,7-14,19-36H,5-6,15-18,37-40H2/p+1
InChIKeyQDPIMJVGIXGTQE-UHFFFAOYSA-O
MW860.09 g/mol
LogP13.28
Rot. Bonds5

About (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one

(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 170195794) has the molecular formula C60H51N4O2+ and a molecular weight of 860.09 g/mol. Its IUPAC name is (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one
PubChem CID170195794
Molecular FormulaC60H51N4O2+
Molecular Weight860.09 g/mol
Exact Mass859.40
IUPAC Name(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3c4c(cccc24)N(c2ccccc2)C2(CCCCC2)N3c2ccccc2)=C(O)/C1=c1/ccc2c3c(cccc13)N(c1ccccc1)C1(CCCCC1)[N+]=2c1ccccc1
InChIInChI=1S/C60H50N4O2/c65-57-55(47-33-35-51-53-45(47)29-19-31-49(53)61(41-21-7-1-8-22-41)59(37-15-5-16-38-59)63(51)43-25-11-3-12-26-43)58(66)56(57)48-34-36-52-54-46(48)30-20-32-50(54)62(42-23-9-2-10-24-42)60(39-17-6-18-40-60)64(52)44-27-13-4-14-28-44/h1-4,7-14,19-36H,5-6,15-18,37-40H2/p+1
InChIKeyQDPIMJVGIXGTQE-UHFFFAOYSA-O
XLogP13.28
TPSA50.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-oxo-2-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3,3',5-tetramethylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)cyclobuten-1-olate
CID 171729360
(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729373
(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729385
(3R)-3-amino-1-phenyl-1-azaspiro[3.5]nonan-2-one
CID 129452540
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CID 14314340
4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione
CID 178184317
6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 139077325
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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 170195794) is (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one is O=C1C(c2ccc3c4c(cccc24)N(c2ccccc2)C2(CCCCC2)N3c2ccccc2)=C(O)/C1=c1/ccc2c3c(cccc13)N(c1ccccc1)C1(CCCCC1)[N+]=2c1ccccc1.
What is the InChIKey of (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is QDPIMJVGIXGTQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H50N4O2/c65-57-55(47-33-35-51-53-45(47)29-19-31-49(53)61(41-21-7-1-8-22-41)59(37-15-5-16-38-59)63(51)43-25-11-3-12-26-43)58(66)56(57)48-34-36-52-54-46(48)30-20-32-50(54)62(42-23-9-2-10-24-42)60(39-17-6-18-40-60)64(52)44-27-13-4-14-28-44/h1-4,7-14,19-36H,5-6,15-18,37-40H2/p+1.
What are the key properties of (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one?
(4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 860.09 g/mol, XLogP of 13.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidine]-6'-yl)-4-(1',3'-diphenylspiro[cyclohexane-1,2'-perimidin-3-ium]-6'-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 170195794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).