11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C66H61N5O6 — CID 130206609

IUPAC11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCC(CC)N1C(=O)c2ccc3c4c(OC(C)(C)CCOC(C)(C)C)cc5c6c(ccc(c7c(C#Cc8ccc(-c9cc(-c%10ccccn%10)nc(-c%10ccccn%10)c9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
InChIInChI=1S/C66H61N5O6/c1-10-42(11-2)70-61(72)46-29-27-45-58-54(77-66(8,9)30-33-76-65(5,6)7)37-49-57-47(62(73)71(64(49)75)43(12-3)13-4)28-26-44(60(57)58)55-40(34-48(63(70)74)56(46)59(45)55)25-22-38-20-23-39(24-21-38)41-35-52(50-18-14-16-31-67-50)69-53(36-41)51-19-15-17-32-68-51/h14-21,23-24,26-29,31-32,34-37,42-43H,10-13,30,33H2,1-9H3
InChIKeyQWHFRQTYQBTGSA-UHFFFAOYSA-N
MW1020.24 g/mol
LogP14.25
Rot. Bonds14

About 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 130206609) has the molecular formula C66H61N5O6 and a molecular weight of 1020.24 g/mol. Its IUPAC name is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID130206609
Molecular FormulaC66H61N5O6
Molecular Weight1020.24 g/mol
Exact Mass1019.46
IUPAC Name11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCC(CC)N1C(=O)c2ccc3c4c(OC(C)(C)CCOC(C)(C)C)cc5c6c(ccc(c7c(C#Cc8ccc(-c9cc(-c%10ccccn%10)nc(-c%10ccccn%10)c9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
InChIInChI=1S/C66H61N5O6/c1-10-42(11-2)70-61(72)46-29-27-45-58-54(77-66(8,9)30-33-76-65(5,6)7)37-49-57-47(62(73)71(64(49)75)43(12-3)13-4)28-26-44(60(57)58)55-40(34-48(63(70)74)56(46)59(45)55)25-22-38-20-23-39(24-21-38)41-35-52(50-18-14-16-31-67-50)69-53(36-41)51-19-15-17-32-68-51/h14-21,23-24,26-29,31-32,34-37,42-43H,10-13,30,33H2,1-9H3
InChIKeyQWHFRQTYQBTGSA-UHFFFAOYSA-N
XLogP14.25
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.24
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 130206609) is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4c(OC(C)(C)CCOC(C)(C)C)cc5c6c(ccc(c7c(C#Cc8ccc(-c9cc(-c%10ccccn%10)nc(-c%10ccccn%10)c9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.
What is the InChIKey of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is QWHFRQTYQBTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61N5O6/c1-10-42(11-2)70-61(72)46-29-27-45-58-54(77-66(8,9)30-33-76-65(5,6)7)37-49-57-47(62(73)71(64(49)75)43(12-3)13-4)28-26-44(60(57)58)55-40(34-48(63(70)74)56(46)59(45)55)25-22-38-20-23-39(24-21-38)41-35-52(50-18-14-16-31-67-50)69-53(36-41)51-19-15-17-32-68-51/h14-21,23-24,26-29,31-32,34-37,42-43H,10-13,30,33H2,1-9H3.
What are the key properties of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1020.24 g/mol, XLogP of 14.25, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 130206609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).