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

C92H113N5O22 — CID 58239677

IUPAC11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)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/C92H113N5O22/c1-6-70(7-2)96-89(98)74-25-23-73-86-82(119-61-60-118-59-58-117-57-56-116-55-54-115-53-52-114-51-50-113-49-48-112-47-46-111-45-44-110-43-42-109-41-40-108-39-38-107-37-36-106-35-34-105-33-32-104-31-30-103-29-28-102-5)65-77-85-75(90(99)97(92(77)101)71(8-3)9-4)24-22-72(88(85)86)83-68(62-76(91(96)100)84(74)87(73)83)21-18-66-16-19-67(20-17-66)69-63-80(78-14-10-12-26-93-78)95-81(64-69)79-15-11-13-27-94-79/h10-17,19-20,22-27,62-65,70-71H,6-9,28-61H2,1-5H3
InChIKeySDFJCRLGSZBGBE-UHFFFAOYSA-N
MW1640.93 g/mol
LogP12.18
Rot. Bonds61

About 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 58239677) has the molecular formula C92H113N5O22 and a molecular weight of 1640.93 g/mol. Its IUPAC name is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 CID58239677
Molecular FormulaC92H113N5O22
Molecular Weight1640.93 g/mol
Exact Mass1639.79
IUPAC Name11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)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/C92H113N5O22/c1-6-70(7-2)96-89(98)74-25-23-73-86-82(119-61-60-118-59-58-117-57-56-116-55-54-115-53-52-114-51-50-113-49-48-112-47-46-111-45-44-110-43-42-109-41-40-108-39-38-107-37-36-106-35-34-105-33-32-104-31-30-103-29-28-102-5)65-77-85-75(90(99)97(92(77)101)71(8-3)9-4)24-22-72(88(85)86)83-68(62-76(91(96)100)84(74)87(73)83)21-18-66-16-19-67(20-17-66)69-63-80(78-14-10-12-26-93-78)95-81(64-69)79-15-11-13-27-94-79/h10-17,19-20,22-27,62-65,70-71H,6-9,28-61H2,1-5H3
InChIKeySDFJCRLGSZBGBE-UHFFFAOYSA-N
XLogP12.18
TPSA279.57 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds61
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.93
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 58239677) is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 SDFJCRLGSZBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H113N5O22/c1-6-70(7-2)96-89(98)74-25-23-73-86-82(119-61-60-118-59-58-117-57-56-116-55-54-115-53-52-114-51-50-113-49-48-112-47-46-111-45-44-110-43-42-109-41-40-108-39-38-107-37-36-106-35-34-105-33-32-104-31-30-103-29-28-102-5)65-77-85-75(90(99)97(92(77)101)71(8-3)9-4)24-22-72(88(85)86)83-68(62-76(91(96)100)84(74)87(73)83)21-18-66-16-19-67(20-17-66)69-63-80(78-14-10-12-26-93-78)95-81(64-69)79-15-11-13-27-94-79/h10-17,19-20,22-27,62-65,70-71H,6-9,28-61H2,1-5H3.
What are the key properties of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 1640.93 g/mol, XLogP of 12.18, 61 rotatable bonds, 0 hydrogen bond donors, and 25 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 58239677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).