2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene

C28H34N2O2 — CID 12967127

IUPAC2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C28H34N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h9-16,29-30H,1-8H3
InChIKeyKLVSIQXMBDBVNI-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.15
Rot. Bonds

About 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene

2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene (PubChem CID 12967127) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene.

Molecular Properties

Compound Name2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene
PubChem CID12967127
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C28H34N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h9-16,29-30H,1-8H3
InChIKeyKLVSIQXMBDBVNI-UHFFFAOYSA-N
XLogP7.15
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene?
The IUPAC name of 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene (CID 12967127) is 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene.
What is the SMILES notation for 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene?
The canonical SMILES for 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2.
What is the InChIKey of 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene?
The InChIKey is KLVSIQXMBDBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h9-16,29-30H,1-8H3.
What are the key properties of 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene?
2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene has a molecular weight of 430.59 g/mol, XLogP of 7.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene is sourced from PubChem (CID 12967127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).