benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron

C175H168Fe4N10O22 — CID 162286007

IUPACbenzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCCCN(CCCC)C(=O)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(-c4ccccc4)cc3C3CCCC3)C6=O)nc2c1.Cc1cc(C)cc(OC(=O)c2ccc3c(=O)[nH]c(C4C(=O)c5cc6cc7c(cc6cc5C4=O)C(=O)N(c4cc(Oc5c(C)cc(Oc6cc(C)cc(C)c6)cc5C)ccc4C4CCCC4)C7=O)nc3c2)c1.O=C(OCc1ccccc1)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3cc(C4CCCC4)ccc3C3CCCC3)C6=O)nc2c1.[Fe].[Fe].[Fe].[Fe]
InChIInChI=1S/C59H47N3O9.C49H44N4O6.C47H37N3O7.4C5H10.4Fe/c1-29-15-30(2)18-40(17-29)69-42-21-33(5)54(34(6)22-42)70-39-12-14-43(35-9-7-8-10-35)50(28-39)62-57(66)47-25-37-23-45-46(24-38(37)26-48(47)58(62)67)53(64)51(52(45)63)55-60-49-27-36(11-13-44(49)56(65)61-55)59(68)71-41-19-31(3)16-32(4)20-41;1-3-5-20-52(21-6-4-2)47(57)31-16-18-34-40(27-31)50-45(51-46(34)56)42-43(54)36-23-32-25-38-39(26-33(32)24-37(36)44(42)55)49(59)53(48(38)58)41-19-17-30(28-12-8-7-9-13-28)22-35(41)29-14-10-11-15-29;51-41-34-18-30-20-36-37(46(55)50(45(36)54)39-23-28(26-10-4-5-11-26)14-16-32(39)27-12-6-7-13-27)21-31(30)19-35(34)42(52)40(41)43-48-38-22-29(15-17-33(38)44(53)49-43)47(56)57-24-25-8-2-1-3-9-25;4*1-2-4-5-3-1;;;;/h11-28,35,51H,7-10H2,1-6H3,(H,60,61,65);7-9,12-13,16-19,22-27,29,42H,3-6,10-11,14-15,20-21H2,1-2H3,(H,50,51,56);1-3,8-9,14-23,26-27,40H,4-7,10-13,24H2,(H,48,49,53);4*1-5H2;;;;
InChIKeyDDCJZHCXRGLSKI-UHFFFAOYSA-N
MW2986.70 g/mol
LogP38.26
Rot. Bonds27

About benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron

benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron (PubChem CID 162286007) has the molecular formula C175H168Fe4N10O22 and a molecular weight of 2986.70 g/mol. Its IUPAC name is benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron.

Molecular Properties

Compound Namebenzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron
PubChem CID162286007
Molecular FormulaC175H168Fe4N10O22
Molecular Weight2986.70 g/mol
Exact Mass2984.97
IUPAC Namebenzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCCCN(CCCC)C(=O)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(-c4ccccc4)cc3C3CCCC3)C6=O)nc2c1.Cc1cc(C)cc(OC(=O)c2ccc3c(=O)[nH]c(C4C(=O)c5cc6cc7c(cc6cc5C4=O)C(=O)N(c4cc(Oc5c(C)cc(Oc6cc(C)cc(C)c6)cc5C)ccc4C4CCCC4)C7=O)nc3c2)c1.O=C(OCc1ccccc1)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3cc(C4CCCC4)ccc3C3CCCC3)C6=O)nc2c1.[Fe].[Fe].[Fe].[Fe]
InChIInChI=1S/C59H47N3O9.C49H44N4O6.C47H37N3O7.4C5H10.4Fe/c1-29-15-30(2)18-40(17-29)69-42-21-33(5)54(34(6)22-42)70-39-12-14-43(35-9-7-8-10-35)50(28-39)62-57(66)47-25-37-23-45-46(24-38(37)26-48(47)58(62)67)53(64)51(52(45)63)55-60-49-27-36(11-13-44(49)56(65)61-55)59(68)71-41-19-31(3)16-32(4)20-41;1-3-5-20-52(21-6-4-2)47(57)31-16-18-34-40(27-31)50-45(51-46(34)56)42-43(54)36-23-32-25-38-39(26-33(32)24-37(36)44(42)55)49(59)53(48(38)58)41-19-17-30(28-12-8-7-9-13-28)22-35(41)29-14-10-11-15-29;51-41-34-18-30-20-36-37(46(55)50(45(36)54)39-23-28(26-10-4-5-11-26)14-16-32(39)27-12-6-7-13-27)21-31(30)19-35(34)42(52)40(41)43-48-38-22-29(15-17-33(38)44(53)49-43)47(56)57-24-25-8-2-1-3-9-25;4*1-2-4-5-3-1;;;;/h11-28,35,51H,7-10H2,1-6H3,(H,60,61,65);7-9,12-13,16-19,22-27,29,42H,3-6,10-11,14-15,20-21H2,1-2H3,(H,50,51,56);1-3,8-9,14-23,26-27,40H,4-7,10-13,24H2,(H,48,49,53);4*1-5H2;;;;
InChIKeyDDCJZHCXRGLSKI-UHFFFAOYSA-N
XLogP38.26
TPSA443.18 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002986.70
LogP ≤ 538.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron?
The IUPAC name of benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron (CID 162286007) is benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron.
What is the SMILES notation for benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron?
The canonical SMILES for benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCCCN(CCCC)C(=O)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(-c4ccccc4)cc3C3CCCC3)C6=O)nc2c1.Cc1cc(C)cc(OC(=O)c2ccc3c(=O)[nH]c(C4C(=O)c5cc6cc7c(cc6cc5C4=O)C(=O)N(c4cc(Oc5c(C)cc(Oc6cc(C)cc(C)c6)cc5C)ccc4C4CCCC4)C7=O)nc3c2)c1.O=C(OCc1ccccc1)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3cc(C4CCCC4)ccc3C3CCCC3)C6=O)nc2c1.[Fe].[Fe].[Fe].[Fe].
What is the InChIKey of benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron?
The InChIKey is DDCJZHCXRGLSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N3O9.C49H44N4O6.C47H37N3O7.4C5H10.4Fe/c1-29-15-30(2)18-40(17-29)69-42-21-33(5)54(34(6)22-42)70-39-12-14-43(35-9-7-8-10-35)50(28-39)62-57(66)47-25-37-23-45-46(24-38(37)26-48(47)58(62)67)53(64)51(52(45)63)55-60-49-27-36(11-13-44(49)56(65)61-55)59(68)71-41-19-31(3)16-32(4)20-41;1-3-5-20-52(21-6-4-2)47(57)31-16-18-34-40(27-31)50-45(51-46(34)56)42-43(54)36-23-32-25-38-39(26-33(32)24-37(36)44(42)55)49(59)53(48(38)58)41-19-17-30(28-12-8-7-9-13-28)22-35(41)29-14-10-11-15-29;51-41-34-18-30-20-36-37(46(55)50(45(36)54)39-23-28(26-10-4-5-11-26)14-16-32(39)27-12-6-7-13-27)21-31(30)19-35(34)42(52)40(41)43-48-38-22-29(15-17-33(38)44(53)49-43)47(56)57-24-25-8-2-1-3-9-25;4*1-2-4-5-3-1;;;;/h11-28,35,51H,7-10H2,1-6H3,(H,60,61,65);7-9,12-13,16-19,22-27,29,42H,3-6,10-11,14-15,20-21H2,1-2H3,(H,50,51,56);1-3,8-9,14-23,26-27,40H,4-7,10-13,24H2,(H,48,49,53);4*1-5H2;;;;.
What are the key properties of benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron?
benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron has a molecular weight of 2986.70 g/mol, XLogP of 38.26, 27 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2,5-dicyclopentylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;tetrakis(cyclopentane);N,N-dibutyl-2-[2-(2-cyclopentyl-4-phenylphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxamide;(3,5-dimethylphenyl) 2-[2-[2-cyclopentyl-5-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenoxy]phenyl]-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazoline-7-carboxylate;iron is sourced from PubChem (CID 162286007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).