37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene

C34H28N8 — CID 67476613

IUPAC37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene
SMILESCN1C2NC3=NC(N=c4c5ccccc5c(n4C)=NC4N=C(NC1c1ccccc12)c1ccccc14)c1ccccc13
InChIInChI=1S/C34H28N8/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31/h3-18,27-28,33-34H,1-2H3,(H,35,39)(H,36,40)
InChIKeyNCLCNQVLYPBSIT-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.17
Rot. Bonds

About 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene

37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene (PubChem CID 67476613) has the molecular formula C34H28N8 and a molecular weight of 548.65 g/mol. Its IUPAC name is 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene.

Molecular Properties

Compound Name37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene
PubChem CID67476613
Molecular FormulaC34H28N8
Molecular Weight548.65 g/mol
Exact Mass548.24
IUPAC Name37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene
SMILESCN1C2NC3=NC(N=c4c5ccccc5c(n4C)=NC4N=C(NC1c1ccccc12)c1ccccc14)c1ccccc13
InChIInChI=1S/C34H28N8/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31/h3-18,27-28,33-34H,1-2H3,(H,35,39)(H,36,40)
InChIKeyNCLCNQVLYPBSIT-UHFFFAOYSA-N
XLogP4.17
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene?
The IUPAC name of 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene (CID 67476613) is 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene.
What is the SMILES notation for 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene?
The canonical SMILES for 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene is CN1C2NC3=NC(N=c4c5ccccc5c(n4C)=NC4N=C(NC1c1ccccc12)c1ccccc14)c1ccccc13.
What is the InChIKey of 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene?
The InChIKey is NCLCNQVLYPBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31/h3-18,27-28,33-34H,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene?
37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene has a molecular weight of 548.65 g/mol, XLogP of 4.17, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 37,39-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),13,15,17,21(38),22,24,26,29,31,33,35-hexadecaene is sourced from PubChem (CID 67476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).