8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene

C40H34N2 — CID 58568601

IUPAC8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene
SMILESc1ccc(CN2Cc3cccc(c3)-c3ccccc3N(Cc3ccccc3)Cc3cccc(c3)-c3ccccc32)cc1
InChIInChI=1S/C40H34N2/c1-3-13-31(14-4-1)27-41-29-33-17-11-20-36(25-33)38-22-8-10-24-40(38)42(28-32-15-5-2-6-16-32)30-34-18-12-19-35(26-34)37-21-7-9-23-39(37)41/h1-26H,27-30H2
InChIKeyRYOJEOBPTFSODD-UHFFFAOYSA-N
MW542.73 g/mol
LogP9.75
Rot. Bonds4

About 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene

8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene (PubChem CID 58568601) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene
PubChem CID58568601
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene
SMILESc1ccc(CN2Cc3cccc(c3)-c3ccccc3N(Cc3ccccc3)Cc3cccc(c3)-c3ccccc32)cc1
InChIInChI=1S/C40H34N2/c1-3-13-31(14-4-1)27-41-29-33-17-11-20-36(25-33)38-22-8-10-24-40(38)42(28-32-15-5-2-6-16-32)30-34-18-12-19-35(26-34)37-21-7-9-23-39(37)41/h1-26H,27-30H2
InChIKeyRYOJEOBPTFSODD-UHFFFAOYSA-N
XLogP9.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene?
The IUPAC name of 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene (CID 58568601) is 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene.
What is the SMILES notation for 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene?
The canonical SMILES for 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene is c1ccc(CN2Cc3cccc(c3)-c3ccccc3N(Cc3ccccc3)Cc3cccc(c3)-c3ccccc32)cc1.
What is the InChIKey of 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene?
The InChIKey is RYOJEOBPTFSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-3-13-31(14-4-1)27-41-29-33-17-11-20-36(25-33)38-22-8-10-24-40(38)42(28-32-15-5-2-6-16-32)30-34-18-12-19-35(26-34)37-21-7-9-23-39(37)41/h1-26H,27-30H2.
What are the key properties of 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene?
8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene has a molecular weight of 542.73 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene is sourced from PubChem (CID 58568601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).