(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one

C84H90N6O6 — CID 171731385

IUPAC(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCc1cc(C2=C(O)/C(=c3\ccc4ccc(C5=C(O)/C(=c6\ccc7ccc(C8=C(O)/C(=c9\ccc%10cccc%11c%10c9=NC(CC(C)C)(CC(C)C)N%11)C8=O)c8c7c6=NC(CC(C)C)(CC(C)C)N8)C5=O)c5c4c3=NC(CC(C)C)(CC(C)C)N5)C2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C84H90N6O6/c1-40(2)34-82(35-41(3)4)85-60-19-17-18-49-22-27-53(71(86-82)62(49)60)65-76(91)66(77(65)92)54-28-23-50-24-29-55(73-63(50)72(54)87-83(88-73,36-42(5)6)37-43(7)8)67-78(93)68(79(67)94)56-30-25-51-26-31-57(75-64(51)74(56)89-84(90-75,38-44(9)10)39-45(11)12)69-80(95)70(81(69)96)59-32-48(16)58-33-52(46(13)14)21-20-47(15)61(58)59/h17-33,40-46,85,87,89,91,93,95H,34-39H2,1-16H3/b65-53-,67-55-,69-57-
InChIKeyAGHVDQKGUAFOEU-GIYQNKCISA-N
MW1279.68 g/mol
LogP15.60
Rot. Bonds16

About (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one

(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 171731385) has the molecular formula C84H90N6O6 and a molecular weight of 1279.68 g/mol. Its IUPAC name is (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
PubChem CID171731385
Molecular FormulaC84H90N6O6
Molecular Weight1279.68 g/mol
Exact Mass1278.69
IUPAC Name(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCc1cc(C2=C(O)/C(=c3\ccc4ccc(C5=C(O)/C(=c6\ccc7ccc(C8=C(O)/C(=c9\ccc%10cccc%11c%10c9=NC(CC(C)C)(CC(C)C)N%11)C8=O)c8c7c6=NC(CC(C)C)(CC(C)C)N8)C5=O)c5c4c3=NC(CC(C)C)(CC(C)C)N5)C2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C84H90N6O6/c1-40(2)34-82(35-41(3)4)85-60-19-17-18-49-22-27-53(71(86-82)62(49)60)65-76(91)66(77(65)92)54-28-23-50-24-29-55(73-63(50)72(54)87-83(88-73,36-42(5)6)37-43(7)8)67-78(93)68(79(67)94)56-30-25-51-26-31-57(75-64(51)74(56)89-84(90-75,38-44(9)10)39-45(11)12)69-80(95)70(81(69)96)59-32-48(16)58-33-52(46(13)14)21-20-47(15)61(58)59/h17-33,40-46,85,87,89,91,93,95H,34-39H2,1-16H3/b65-53-,67-55-,69-57-
InChIKeyAGHVDQKGUAFOEU-GIYQNKCISA-N
XLogP15.60
TPSA185.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.68
LogP ≤ 515.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one with MolForge

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Launch Full Analysis

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
[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
CID 176530079
(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)-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]methyl]-3-hydroxy-4-[9-[(3Z)-2-hydroxy-3-(2-methyl-2-propyl-1H-perimidin-4-ylidene)-4-oxocyclobuten-1-yl]-2-methyl-2-propyl-1H-perimidin-4-ylidene]cyclobut-2-en-1-one
CID 171731330
(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
4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
CID 158030054
CID 160551563
CID 160551563
5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
CID 155639669
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
(4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 140837683
3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 174085703
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one (CID 171731385) is (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one is Cc1cc(C2=C(O)/C(=c3\ccc4ccc(C5=C(O)/C(=c6\ccc7ccc(C8=C(O)/C(=c9\ccc%10cccc%11c%10c9=NC(CC(C)C)(CC(C)C)N%11)C8=O)c8c7c6=NC(CC(C)C)(CC(C)C)N8)C5=O)c5c4c3=NC(CC(C)C)(CC(C)C)N5)C2=O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is AGHVDQKGUAFOEU-GIYQNKCISA-N. The full InChI is InChI=1S/C84H90N6O6/c1-40(2)34-82(35-41(3)4)85-60-19-17-18-49-22-27-53(71(86-82)62(49)60)65-76(91)66(77(65)92)54-28-23-50-24-29-55(73-63(50)72(54)87-83(88-73,36-42(5)6)37-43(7)8)67-78(93)68(79(67)94)56-30-25-51-26-31-57(75-64(51)74(56)89-84(90-75,38-44(9)10)39-45(11)12)69-80(95)70(81(69)96)59-32-48(16)58-33-52(46(13)14)21-20-47(15)61(58)59/h17-33,40-46,85,87,89,91,93,95H,34-39H2,1-16H3/b65-53-,67-55-,69-57-.
What are the key properties of (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one?
(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 1279.68 g/mol, XLogP of 15.60, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 171731385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).