11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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

C60H49N5O6 — CID 58239674

IUPAC11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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(OCCOC)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/C60H49N5O6/c1-6-38(7-2)64-57(66)42-25-23-41-54-50(71-29-28-70-5)33-45-53-43(58(67)65(60(45)69)39(8-3)9-4)24-22-40(56(53)54)51-36(30-44(59(64)68)52(42)55(41)51)21-18-34-16-19-35(20-17-34)37-31-48(46-14-10-12-26-61-46)63-49(32-37)47-15-11-13-27-62-47/h10-17,19-20,22-27,30-33,38-39H,6-9,28-29H2,1-5H3
InChIKeyYPPOWLZBIQZYII-UHFFFAOYSA-N
MW936.08 g/mol
LogP11.92
Rot. Bonds13

About 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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-methoxyethoxy)-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 58239674) has the molecular formula C60H49N5O6 and a molecular weight of 936.08 g/mol. Its IUPAC name is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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-methoxyethoxy)-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 CID58239674
Molecular FormulaC60H49N5O6
Molecular Weight936.08 g/mol
Exact Mass935.37
IUPAC Name11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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(OCCOC)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/C60H49N5O6/c1-6-38(7-2)64-57(66)42-25-23-41-54-50(71-29-28-70-5)33-45-53-43(58(67)65(60(45)69)39(8-3)9-4)24-22-40(56(53)54)51-36(30-44(59(64)68)52(42)55(41)51)21-18-34-16-19-35(20-17-34)37-31-48(46-14-10-12-26-61-46)63-49(32-37)47-15-11-13-27-62-47/h10-17,19-20,22-27,30-33,38-39H,6-9,28-29H2,1-5H3
InChIKeyYPPOWLZBIQZYII-UHFFFAOYSA-N
XLogP11.92
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.08
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethoxy)-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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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-methoxyethoxy)-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 58239674) is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-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(OCCOC)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-methoxyethoxy)-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 YPPOWLZBIQZYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N5O6/c1-6-38(7-2)64-57(66)42-25-23-41-54-50(71-29-28-70-5)33-45-53-43(58(67)65(60(45)69)39(8-3)9-4)24-22-40(56(53)54)51-36(30-44(59(64)68)52(42)55(41)51)21-18-34-16-19-35(20-17-34)37-31-48(46-14-10-12-26-61-46)63-49(32-37)47-15-11-13-27-62-47/h10-17,19-20,22-27,30-33,38-39H,6-9,28-29H2,1-5H3.
What are the key properties of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-(2-methoxyethoxy)-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-methoxyethoxy)-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 936.08 g/mol, XLogP of 11.92, 13 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-methoxyethoxy)-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 58239674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).