(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

C54H55N5O4 — CID 171731330

IUPAC(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
SMILESCCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cc/c(=C6/C(=O)C(/C=C7\N(CCC(C)C)c8ccccc8C7(C)C)=C6O)c6c5c4NC(C)(CCC)N=6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C54H55N5O4/c1-9-25-53(7)55-37-16-13-14-30-18-21-33(45(56-53)40(30)37)43-50(62)44(51(43)63)34-23-20-31-19-22-32(46-41(31)47(34)58-54(8,57-46)26-10-2)42-48(60)35(49(42)61)28-39-52(5,6)36-15-11-12-17-38(36)59(39)27-24-29(3)4/h11-23,28-29,55,58,60,62H,9-10,24-27H2,1-8H3/b39-28-,42-32-,43-33-
InChIKeyFICUYEUBJWHUFV-NTVMXQSCSA-N
MW838.06 g/mol
LogP9.09
Rot. Bonds9

About (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

(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 (PubChem CID 171731330) has the molecular formula C54H55N5O4 and a molecular weight of 838.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171731330
Molecular FormulaC54H55N5O4
Molecular Weight838.06 g/mol
Exact Mass837.43
IUPAC Name(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
SMILESCCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cc/c(=C6/C(=O)C(/C=C7\N(CCC(C)C)c8ccccc8C7(C)C)=C6O)c6c5c4NC(C)(CCC)N=6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C54H55N5O4/c1-9-25-53(7)55-37-16-13-14-30-18-21-33(45(56-53)40(30)37)43-50(62)44(51(43)63)34-23-20-31-19-22-32(46-41(31)47(34)58-54(8,57-46)26-10-2)42-48(60)35(49(42)61)28-39-52(5,6)36-15-11-12-17-38(36)59(39)27-24-29(3)4/h11-23,28-29,55,58,60,62H,9-10,24-27H2,1-8H3/b39-28-,42-32-,43-33-
InChIKeyFICUYEUBJWHUFV-NTVMXQSCSA-N
XLogP9.09
TPSA126.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 171731324
(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
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
(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
(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
3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-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 160538052
(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
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
[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
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
(4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 140837673

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1(C)N=c2/c(=C3\C(=O)C(c4ccc5cc/c(=C6/C(=O)C(/C=C7\N(CCC(C)C)c8ccccc8C7(C)C)=C6O)c6c5c4NC(C)(CCC)N=6)=C3O)ccc3cccc(c23)N1.
What is the InChIKey of (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?
The InChIKey is FICUYEUBJWHUFV-NTVMXQSCSA-N. The full InChI is InChI=1S/C54H55N5O4/c1-9-25-53(7)55-37-16-13-14-30-18-21-33(45(56-53)40(30)37)43-50(62)44(51(43)63)34-23-20-31-19-22-32(46-41(31)47(34)58-54(8,57-46)26-10-2)42-48(60)35(49(42)61)28-39-52(5,6)36-15-11-12-17-38(36)59(39)27-24-29(3)4/h11-23,28-29,55,58,60,62H,9-10,24-27H2,1-8H3/b39-28-,42-32-,43-33-.
What are the key properties of (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?
(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 has a molecular weight of 838.06 g/mol, XLogP of 9.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171731330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).