7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene

C40H48N8 — CID 102160550

IUPAC7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene
SMILESC1=N\CCCN(Cc2ccccn2)CCC/N=C/c2cccc(c2)/C=N/CCCN(Cc2ccccn2)CCC/N=C\c2cccc/1c2
InChIInChI=1S/C40H48N8/c1-3-21-45-39(15-1)33-47-23-7-17-41-29-35-11-5-13-37(27-35)31-43-19-9-25-48(34-40-16-2-4-22-46-40)26-10-20-44-32-38-14-6-12-36(28-38)30-42-18-8-24-47/h1-6,11-16,21-22,27-32H,7-10,17-20,23-26,33-34H2/b41-29-,42-30+,43-31-,44-32+
InChIKeyZIJZZVIDSVEBOC-DPJWGYPZSA-N
MW640.88 g/mol
LogP6.43
Rot. Bonds4

About 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene

7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene (PubChem CID 102160550) has the molecular formula C40H48N8 and a molecular weight of 640.88 g/mol. Its IUPAC name is 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene.

Molecular Properties

Compound Name7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene
PubChem CID102160550
Molecular FormulaC40H48N8
Molecular Weight640.88 g/mol
Exact Mass640.40
IUPAC Name7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene
SMILESC1=N\CCCN(Cc2ccccn2)CCC/N=C/c2cccc(c2)/C=N/CCCN(Cc2ccccn2)CCC/N=C\c2cccc/1c2
InChIInChI=1S/C40H48N8/c1-3-21-45-39(15-1)33-47-23-7-17-41-29-35-11-5-13-37(27-35)31-43-19-9-25-48(34-40-16-2-4-22-46-40)26-10-20-44-32-38-14-6-12-36(28-38)30-42-18-8-24-47/h1-6,11-16,21-22,27-32H,7-10,17-20,23-26,33-34H2/b41-29-,42-30+,43-31-,44-32+
InChIKeyZIJZZVIDSVEBOC-DPJWGYPZSA-N
XLogP6.43
TPSA81.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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CID 101496030
6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene
CID 15397322
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CID 63386992

Frequently Asked Questions

What is the IUPAC name of 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene?
The IUPAC name of 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene (CID 102160550) is 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene.
What is the SMILES notation for 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene?
The canonical SMILES for 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene is C1=N\CCCN(Cc2ccccn2)CCC/N=C/c2cccc(c2)/C=N/CCCN(Cc2ccccn2)CCC/N=C\c2cccc/1c2.
What is the InChIKey of 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene?
The InChIKey is ZIJZZVIDSVEBOC-DPJWGYPZSA-N. The full InChI is InChI=1S/C40H48N8/c1-3-21-45-39(15-1)33-47-23-7-17-41-29-35-11-5-13-37(27-35)31-43-19-9-25-48(34-40-16-2-4-22-46-40)26-10-20-44-32-38-14-6-12-36(28-38)30-42-18-8-24-47/h1-6,11-16,21-22,27-32H,7-10,17-20,23-26,33-34H2/b41-29-,42-30+,43-31-,44-32+.
What are the key properties of 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene?
7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene has a molecular weight of 640.88 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-bis(pyridin-2-ylmethyl)-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(33),2,11,13(34),14,16,18,27,29,31-decaene is sourced from PubChem (CID 102160550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).