2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene

C42H51N3O3 — CID 12967129

IUPAC2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C42H51N3O3/c1-37(2)25-13-14-26(43-25)38(3,4)33-21-22-34(47-33)41(9,10)29-17-18-30(45-29)42(11,12)36-24-23-35(48-36)40(7,8)28-16-15-27(44-28)39(5,6)32-20-19-31(37)46-32/h13-24,43-45H,1-12H3
InChIKeyDEMPRAWXRANACI-UHFFFAOYSA-N
MW645.89 g/mol
LogP10.72
Rot. Bonds

About 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene

2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene (PubChem CID 12967129) has the molecular formula C42H51N3O3 and a molecular weight of 645.89 g/mol. Its IUPAC name is 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene.

Molecular Properties

Compound Name2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
PubChem CID12967129
Molecular FormulaC42H51N3O3
Molecular Weight645.89 g/mol
Exact Mass645.39
IUPAC Name2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2
InChIInChI=1S/C42H51N3O3/c1-37(2)25-13-14-26(43-25)38(3,4)33-21-22-34(47-33)41(9,10)29-17-18-30(45-29)42(11,12)36-24-23-35(48-36)40(7,8)28-16-15-27(44-28)39(5,6)32-20-19-31(37)46-32/h13-24,43-45H,1-12H3
InChIKeyDEMPRAWXRANACI-UHFFFAOYSA-N
XLogP10.72
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The IUPAC name of 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene (CID 12967129) is 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene.
What is the SMILES notation for 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The canonical SMILES for 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1o2.
What is the InChIKey of 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The InChIKey is DEMPRAWXRANACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O3/c1-37(2)25-13-14-26(43-25)38(3,4)33-21-22-34(47-33)41(9,10)29-17-18-30(45-29)42(11,12)36-24-23-35(48-36)40(7,8)28-16-15-27(44-28)39(5,6)32-20-19-31(37)46-32/h13-24,43-45H,1-12H3.
What are the key properties of 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene has a molecular weight of 645.89 g/mol, XLogP of 10.72, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,33,35-trioxa-32,34,36-triazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene is sourced from PubChem (CID 12967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).