5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene

C36H44N12 — CID 15330576

IUPAC5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene
SMILESCc1cc2nn1CCn1nc(cc1C)CN(Cc1ccccn1)Cc1cc(C)n(n1)CCn1nc(cc1C)CN(Cc1ccccn1)C2
InChIInChI=1S/C36H44N12/c1-27-17-33-23-43(21-31-9-5-7-11-37-31)24-34-19-29(3)47(41-34)15-16-48-30(4)20-36(42-48)26-44(22-32-10-6-8-12-38-32)25-35-18-28(2)46(40-35)14-13-45(27)39-33/h5-12,17-20H,13-16,21-26H2,1-4H3
InChIKeyVJARTAPHMVIBBG-UHFFFAOYSA-N
MW644.83 g/mol
LogP4.61
Rot. Bonds4

About 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene

5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene (PubChem CID 15330576) has the molecular formula C36H44N12 and a molecular weight of 644.83 g/mol. Its IUPAC name is 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene.

Molecular Properties

Compound Name5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene
PubChem CID15330576
Molecular FormulaC36H44N12
Molecular Weight644.83 g/mol
Exact Mass644.38
IUPAC Name5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene
SMILESCc1cc2nn1CCn1nc(cc1C)CN(Cc1ccccn1)Cc1cc(C)n(n1)CCn1nc(cc1C)CN(Cc1ccccn1)C2
InChIInChI=1S/C36H44N12/c1-27-17-33-23-43(21-31-9-5-7-11-37-31)24-34-19-29(3)47(41-34)15-16-48-30(4)20-36(42-48)26-44(22-32-10-6-8-12-38-32)25-35-18-28(2)46(40-35)14-13-45(27)39-33/h5-12,17-20H,13-16,21-26H2,1-4H3
InChIKeyVJARTAPHMVIBBG-UHFFFAOYSA-N
XLogP4.61
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene?
The IUPAC name of 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene (CID 15330576) is 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene.
What is the SMILES notation for 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene?
The canonical SMILES for 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene is Cc1cc2nn1CCn1nc(cc1C)CN(Cc1ccccn1)Cc1cc(C)n(n1)CCn1nc(cc1C)CN(Cc1ccccn1)C2.
What is the InChIKey of 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene?
The InChIKey is VJARTAPHMVIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N12/c1-27-17-33-23-43(21-31-9-5-7-11-37-31)24-34-19-29(3)47(41-34)15-16-48-30(4)20-36(42-48)26-44(22-32-10-6-8-12-38-32)25-35-18-28(2)46(40-35)14-13-45(27)39-33/h5-12,17-20H,13-16,21-26H2,1-4H3.
What are the key properties of 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene?
5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene has a molecular weight of 644.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene is sourced from PubChem (CID 15330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).