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

C59H47N5O5 — CID 130206623

IUPAC11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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
SMILESCCOc1cc2c3c(ccc4c5c(C#Cc6ccc(-c7cc(-c8ccccn8)nc(-c8ccccn8)c7)cc6)cc6c7c(ccc(c1c34)c75)C(=O)N(C(CC)CC)C6=O)C(=O)N(C(CC)CC)C2=O
InChIInChI=1S/C59H47N5O5/c1-6-37(7-2)63-56(65)41-26-24-40-53-49(69-10-5)32-44-52-42(57(66)64(59(44)68)38(8-3)9-4)25-23-39(55(52)53)50-35(29-43(58(63)67)51(41)54(40)50)22-19-33-17-20-34(21-18-33)36-30-47(45-15-11-13-27-60-45)62-48(31-36)46-16-12-14-28-61-46/h11-18,20-21,23-32,37-38H,6-10H2,1-5H3
InChIKeyVGXZUYLDAYTVJQ-UHFFFAOYSA-N
MW906.05 g/mol
LogP12.29
Rot. Bonds11

About 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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-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 130206623) has the molecular formula C59H47N5O5 and a molecular weight of 906.05 g/mol. Its IUPAC name is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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-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 CID130206623
Molecular FormulaC59H47N5O5
Molecular Weight906.05 g/mol
Exact Mass905.36
IUPAC Name11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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
SMILESCCOc1cc2c3c(ccc4c5c(C#Cc6ccc(-c7cc(-c8ccccn8)nc(-c8ccccn8)c7)cc6)cc6c7c(ccc(c1c34)c75)C(=O)N(C(CC)CC)C6=O)C(=O)N(C(CC)CC)C2=O
InChIInChI=1S/C59H47N5O5/c1-6-37(7-2)63-56(65)41-26-24-40-53-49(69-10-5)32-44-52-42(57(66)64(59(44)68)38(8-3)9-4)25-23-39(55(52)53)50-35(29-43(58(63)67)51(41)54(40)50)22-19-33-17-20-34(21-18-33)36-30-47(45-15-11-13-27-60-45)62-48(31-36)46-16-12-14-28-61-46/h11-18,20-21,23-32,37-38H,6-10H2,1-5H3
InChIKeyVGXZUYLDAYTVJQ-UHFFFAOYSA-N
XLogP12.29
TPSA122.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.05
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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-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-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 130206623) is 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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-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-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 CCOc1cc2c3c(ccc4c5c(C#Cc6ccc(-c7cc(-c8ccccn8)nc(-c8ccccn8)c7)cc6)cc6c7c(ccc(c1c34)c75)C(=O)N(C(CC)CC)C6=O)C(=O)N(C(CC)CC)C2=O.
What is the InChIKey of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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 VGXZUYLDAYTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N5O5/c1-6-37(7-2)63-56(65)41-26-24-40-53-49(69-10-5)32-44-52-42(57(66)64(59(44)68)38(8-3)9-4)25-23-39(55(52)53)50-35(29-43(58(63)67)51(41)54(40)50)22-19-33-17-20-34(21-18-33)36-30-47(45-15-11-13-27-60-45)62-48(31-36)46-16-12-14-28-61-46/h11-18,20-21,23-32,37-38H,6-10H2,1-5H3.
What are the key properties of 11-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]-22-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-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 906.05 g/mol, XLogP of 12.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-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 130206623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).