20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene

C43H25N9 — CID 129146136

IUPAC20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene
SMILESCc1c(-n2c(-c3ccccn3)nc3ccccc32)c2c3cccnc3c3nc4ccccc4n3c2c2c3cccnc3c3nc4ccccc4n3c12
InChIInChI=1S/C43H25N9/c1-24-38(50-31-18-5-2-14-27(31)47-41(50)30-17-8-9-21-44-30)34-25-12-10-23-46-37(25)43-49-29-16-4-7-20-33(29)52(43)40(34)35-26-13-11-22-45-36(26)42-48-28-15-3-6-19-32(28)51(42)39(24)35/h2-23H,1H3
InChIKeyDYZKWQBUOUJFKZ-UHFFFAOYSA-N
MW667.74 g/mol
LogP9.40
Rot. Bonds2

About 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene

20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene (PubChem CID 129146136) has the molecular formula C43H25N9 and a molecular weight of 667.74 g/mol. Its IUPAC name is 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene.

Molecular Properties

Compound Name20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene
PubChem CID129146136
Molecular FormulaC43H25N9
Molecular Weight667.74 g/mol
Exact Mass667.22
IUPAC Name20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene
SMILESCc1c(-n2c(-c3ccccn3)nc3ccccc32)c2c3cccnc3c3nc4ccccc4n3c2c2c3cccnc3c3nc4ccccc4n3c12
InChIInChI=1S/C43H25N9/c1-24-38(50-31-18-5-2-14-27(31)47-41(50)30-17-8-9-21-44-30)34-25-12-10-23-46-37(25)43-49-29-16-4-7-20-33(29)52(43)40(34)35-26-13-11-22-45-36(26)42-48-28-15-3-6-19-32(28)51(42)39(24)35/h2-23H,1H3
InChIKeyDYZKWQBUOUJFKZ-UHFFFAOYSA-N
XLogP9.40
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene?
The IUPAC name of 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene (CID 129146136) is 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene.
What is the SMILES notation for 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene?
The canonical SMILES for 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene is Cc1c(-n2c(-c3ccccn3)nc3ccccc32)c2c3cccnc3c3nc4ccccc4n3c2c2c3cccnc3c3nc4ccccc4n3c12.
What is the InChIKey of 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene?
The InChIKey is DYZKWQBUOUJFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N9/c1-24-38(50-31-18-5-2-14-27(31)47-41(50)30-17-8-9-21-44-30)34-25-12-10-23-46-37(25)43-49-29-16-4-7-20-33(29)52(43)40(34)35-26-13-11-22-45-36(26)42-48-28-15-3-6-19-32(28)51(42)39(24)35/h2-23H,1H3.
What are the key properties of 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene?
20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene has a molecular weight of 667.74 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-19-(2-pyridin-2-ylbenzimidazol-1-yl)-3,10,13,22,29,32-hexazanonacyclo[19.15.0.02,18.03,11.04,9.012,17.022,30.023,28.031,36]hexatriaconta-1,4,6,8,10,12(17),13,15,18,20,23,25,27,29,31(36),32,34-heptadecaene is sourced from PubChem (CID 129146136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).