1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene

C33H41N11 — CID 135254928

IUPAC1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene
SMILESCC1(C)c2cnc(cn2)C(C)(C)C2(C)c3ncc(cn3)C1(C)C1(C)c3cnc(nn3)C2(C)C(C)(C)c2nnc(nn2)C1(C)C
InChIInChI=1S/C33H41N11/c1-26(2)19-15-35-20(16-34-19)27(3,4)32(11)24-36-13-18(14-37-24)30(26,9)31(10)21-17-38-25(44-39-21)33(32,12)29(7,8)23-42-40-22(41-43-23)28(31,5)6/h13-17H,1-12H3
InChIKeyPJANCKUCCNMFOM-UHFFFAOYSA-N
MW591.77 g/mol
LogP4.31
Rot. Bonds

About 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene

1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene (PubChem CID 135254928) has the molecular formula C33H41N11 and a molecular weight of 591.77 g/mol. Its IUPAC name is 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene.

Molecular Properties

Compound Name1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene
PubChem CID135254928
Molecular FormulaC33H41N11
Molecular Weight591.77 g/mol
Exact Mass591.35
IUPAC Name1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene
SMILESCC1(C)c2cnc(cn2)C(C)(C)C2(C)c3ncc(cn3)C1(C)C1(C)c3cnc(nn3)C2(C)C(C)(C)c2nnc(nn2)C1(C)C
InChIInChI=1S/C33H41N11/c1-26(2)19-15-35-20(16-34-19)27(3,4)32(11)24-36-13-18(14-37-24)30(26,9)31(10)21-17-38-25(44-39-21)33(32,12)29(7,8)23-42-40-22(41-43-23)28(31,5)6/h13-17H,1-12H3
InChIKeyPJANCKUCCNMFOM-UHFFFAOYSA-N
XLogP4.31
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene?
The IUPAC name of 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene (CID 135254928) is 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene.
What is the SMILES notation for 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene?
The canonical SMILES for 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene is CC1(C)c2cnc(cn2)C(C)(C)C2(C)c3ncc(cn3)C1(C)C1(C)c3cnc(nn3)C2(C)C(C)(C)c2nnc(nn2)C1(C)C.
What is the InChIKey of 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene?
The InChIKey is PJANCKUCCNMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N11/c1-26(2)19-15-35-20(16-34-19)27(3,4)32(11)24-36-13-18(14-37-24)30(26,9)31(10)21-17-38-25(44-39-21)33(32,12)29(7,8)23-42-40-22(41-43-23)28(31,5)6/h13-17H,1-12H3.
What are the key properties of 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene?
1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene has a molecular weight of 591.77 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,8,8,9,10,11,11,16,16-dodecamethyl-5,6,13,18,22,23,26,27,29,30,31-undecazaheptacyclo[8.6.4.42,9.24,7.212,15.217,20.225,28]dotriaconta-4,6,12(24),13,15(23),17,19,21,25(32),26,28(31),29-dodecaene is sourced from PubChem (CID 135254928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).