2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene

C33H39N3 — CID 123291058

IUPAC2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCC1=C(C)/C2=C(\C)C3=N/C(=C(/C)c4[nH]c(c(C)c4C)/C(C)=C4\C/C(=C(/C)C1=N2)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C33H39N3/c1-14-15(2)27-13-26(14)22(9)28-16(3)18(5)30(34-28)24(11)32-20(7)21(8)33(36-32)25(12)31-19(6)17(4)29(35-31)23(27)10/h34H,13H2,1-12H3/b26-22+,27-23+,28-22-,29-23-,30-24-,31-25-,32-24-,33-25-
InChIKeyXFPGYHLPJAZLPF-RNUZDLCISA-N
MW477.70 g/mol
LogP9.06
Rot. Bonds

About 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene

2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene (PubChem CID 123291058) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene.

Molecular Properties

Compound Name2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
PubChem CID123291058
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC Name2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCC1=C(C)/C2=C(\C)C3=N/C(=C(/C)c4[nH]c(c(C)c4C)/C(C)=C4\C/C(=C(/C)C1=N2)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C33H39N3/c1-14-15(2)27-13-26(14)22(9)28-16(3)18(5)30(34-28)24(11)32-20(7)21(8)33(36-32)25(12)31-19(6)17(4)29(35-31)23(27)10/h34H,13H2,1-12H3/b26-22+,27-23+,28-22-,29-23-,30-24-,31-25-,32-24-,33-25-
InChIKeyXFPGYHLPJAZLPF-RNUZDLCISA-N
XLogP9.06
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The IUPAC name of 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene (CID 123291058) is 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene.
What is the SMILES notation for 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The canonical SMILES for 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene is CC1=C(C)/C2=C(\C)C3=N/C(=C(/C)c4[nH]c(c(C)c4C)/C(C)=C4\C/C(=C(/C)C1=N2)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The InChIKey is XFPGYHLPJAZLPF-RNUZDLCISA-N. The full InChI is InChI=1S/C33H39N3/c1-14-15(2)27-13-26(14)22(9)28-16(3)18(5)30(34-28)24(11)32-20(7)21(8)33(36-32)25(12)31-19(6)17(4)29(35-31)23(27)10/h34H,13H2,1-12H3/b26-22+,27-23+,28-22-,29-23-,30-24-,31-25-,32-24-,33-25-.
What are the key properties of 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene has a molecular weight of 477.70 g/mol, XLogP of 9.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7,9,10,12,14,15,17,19,20-dodecamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene is sourced from PubChem (CID 123291058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).