6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene

C36H40N4O2 — CID 5243368

IUPAC6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene
SMILESCC1(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C36H40N4O2/c1-33(2)25-13-9-21(37-25)22-10-14-27(38-22)35(5,6)31-19-20-32(42-31)36(7,8)28-16-12-24(40-28)23-11-15-26(39-23)34(3,4)30-18-17-29(33)41-30/h9-20,37-40H,1-8H3
InChIKeyWCKSKNKTIAQHCZ-UHFFFAOYSA-N
MW560.74 g/mol
LogP9.14
Rot. Bonds

About 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene

6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene (PubChem CID 5243368) has the molecular formula C36H40N4O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene.

Molecular Properties

Compound Name6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene
PubChem CID5243368
Molecular FormulaC36H40N4O2
Molecular Weight560.74 g/mol
Exact Mass560.32
IUPAC Name6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene
SMILESCC1(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C36H40N4O2/c1-33(2)25-13-9-21(37-25)22-10-14-27(38-22)35(5,6)31-19-20-32(42-31)36(7,8)28-16-12-24(40-28)23-11-15-26(39-23)34(3,4)30-18-17-29(33)41-30/h9-20,37-40H,1-8H3
InChIKeyWCKSKNKTIAQHCZ-UHFFFAOYSA-N
XLogP9.14
TPSA89.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene?
The IUPAC name of 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene (CID 5243368) is 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene.
What is the SMILES notation for 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene?
The canonical SMILES for 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene is CC1(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)-c2ccc([nH]2)C(C)(C)c2ccc1o2.
What is the InChIKey of 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene?
The InChIKey is WCKSKNKTIAQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O2/c1-33(2)25-13-9-21(37-25)22-10-14-27(38-22)35(5,6)31-19-20-32(42-31)36(7,8)28-16-12-24(40-28)23-11-15-26(39-23)34(3,4)30-18-17-29(33)41-30/h9-20,37-40H,1-8H3.
What are the key properties of 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene?
6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene has a molecular weight of 560.74 g/mol, XLogP of 9.14, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,11,11,20,20,25,25-octamethyl-30,33-dioxa-29,31,32,34-tetrazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(28),2,4,7,9,12,14,16,18,21,23,26-dodecaene is sourced from PubChem (CID 5243368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).