7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide

C47H34N10O2 — CID 118729359

IUPAC7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(NN=C(c1ccccn1)c1ccccn1)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)NN=C(c5ccccn5)c5ccccn5)ccc24)N(C3)C1
InChIInChI=1S/C47H34N10O2/c58-46(54-52-44(38-9-1-5-21-48-38)39-10-2-6-22-49-39)32-13-17-34-30(25-32)15-19-42-36(34)27-56-29-57(42)28-37-35-18-14-33(26-31(35)16-20-43(37)56)47(59)55-53-45(40-11-3-7-23-50-40)41-12-4-8-24-51-41/h1-26H,27-29H2,(H,54,58)(H,55,59)
InChIKeyAHRQJFYJHHJECS-UHFFFAOYSA-N
MW770.86 g/mol
LogP7.24
Rot. Bonds8

About 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide

7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide (PubChem CID 118729359) has the molecular formula C47H34N10O2 and a molecular weight of 770.86 g/mol. Its IUPAC name is 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide.

Molecular Properties

Compound Name7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
PubChem CID118729359
Molecular FormulaC47H34N10O2
Molecular Weight770.86 g/mol
Exact Mass770.29
IUPAC Name7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(NN=C(c1ccccn1)c1ccccn1)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)NN=C(c5ccccn5)c5ccccn5)ccc24)N(C3)C1
InChIInChI=1S/C47H34N10O2/c58-46(54-52-44(38-9-1-5-21-48-38)39-10-2-6-22-49-39)32-13-17-34-30(25-32)15-19-42-36(34)27-56-29-57(42)28-37-35-18-14-33(26-31(35)16-20-43(37)56)47(59)55-53-45(40-11-3-7-23-50-40)41-12-4-8-24-51-41/h1-26H,27-29H2,(H,54,58)(H,55,59)
InChIKeyAHRQJFYJHHJECS-UHFFFAOYSA-N
XLogP7.24
TPSA140.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The IUPAC name of 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide (CID 118729359) is 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide.
What is the SMILES notation for 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The canonical SMILES for 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide is O=C(NN=C(c1ccccn1)c1ccccn1)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)NN=C(c5ccccn5)c5ccccn5)ccc24)N(C3)C1.
What is the InChIKey of 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
The InChIKey is AHRQJFYJHHJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N10O2/c58-46(54-52-44(38-9-1-5-21-48-38)39-10-2-6-22-49-39)32-13-17-34-30(25-32)15-19-42-36(34)27-56-29-57(42)28-37-35-18-14-33(26-31(35)16-20-43(37)56)47(59)55-53-45(40-11-3-7-23-50-40)41-12-4-8-24-51-41/h1-26H,27-29H2,(H,54,58)(H,55,59).
What are the key properties of 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide?
7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide has a molecular weight of 770.86 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,19-N-bis(dipyridin-2-ylmethylideneamino)-1,13-diazahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5(10),6,8,14(23),15,17(22),18,20-decaene-7,19-dicarboxamide is sourced from PubChem (CID 118729359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).