(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one

C54H42N4O2 — CID 21351671

IUPAC(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3cccc4c3c2NC(Cc2ccccc2)(Cc2ccccc2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC(Cc1ccccc1)(Cc1ccccc1)N3
InChIInChI=1S/C54H42N4O2/c59-51-47(41-29-27-39-23-13-25-43-45(39)49(41)57-53(55-43,31-35-15-5-1-6-16-35)32-36-17-7-2-8-18-36)52(60)48(51)42-30-28-40-24-14-26-44-46(40)50(42)58-54(56-44,33-37-19-9-3-10-20-37)34-38-21-11-4-12-22-38/h1-30,55-57,59H,31-34H2/b48-42-
InChIKeyMCMLAPYUDUEIRZ-LIHZNPIGSA-N
MW778.96 g/mol
LogP9.94
Rot. Bonds9

About (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one

(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 21351671) has the molecular formula C54H42N4O2 and a molecular weight of 778.96 g/mol. Its IUPAC name is (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one
PubChem CID21351671
Molecular FormulaC54H42N4O2
Molecular Weight778.96 g/mol
Exact Mass778.33
IUPAC Name(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3cccc4c3c2NC(Cc2ccccc2)(Cc2ccccc2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC(Cc1ccccc1)(Cc1ccccc1)N3
InChIInChI=1S/C54H42N4O2/c59-51-47(41-29-27-39-23-13-25-43-45(39)49(41)57-53(55-43,31-35-15-5-1-6-16-35)32-36-17-7-2-8-18-36)52(60)48(51)42-30-28-40-24-14-26-44-46(40)50(42)58-54(56-44,33-37-19-9-3-10-20-37)34-38-21-11-4-12-22-38/h1-30,55-57,59H,31-34H2/b48-42-
InChIKeyMCMLAPYUDUEIRZ-LIHZNPIGSA-N
XLogP9.94
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 21351671) is (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one is O=C1C(c2ccc3cccc4c3c2NC(Cc2ccccc2)(Cc2ccccc2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC(Cc1ccccc1)(Cc1ccccc1)N3.
What is the InChIKey of (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is MCMLAPYUDUEIRZ-LIHZNPIGSA-N. The full InChI is InChI=1S/C54H42N4O2/c59-51-47(41-29-27-39-23-13-25-43-45(39)49(41)57-53(55-43,31-35-15-5-1-6-16-35)32-36-17-7-2-8-18-36)52(60)48(51)42-30-28-40-24-14-26-44-46(40)50(42)58-54(56-44,33-37-19-9-3-10-20-37)34-38-21-11-4-12-22-38/h1-30,55-57,59H,31-34H2/b48-42-.
What are the key properties of (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
(4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 778.96 g/mol, XLogP of 9.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2,2-dibenzyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dibenzyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 21351671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).