3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene

C36H40N8 — CID 177441898

IUPAC3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene
SMILESCC(C)(C)c1[nH]c2nc3c(C(C)(C)C)[nH]c4nc5c(C(C)(C)C)[nH]c6nc7c(C(C)(C)C)[nH]c8nc1c1c2c3c4c5c6c7c81
InChIInChI=1S/C36H40N8/c1-33(2,3)25-21-13-17-14-19-16-20-15-18(13)30(37-21)42-27(35(7,8)9)23(15)39-32(20)44-28(36(10,11)12)24(16)40-31(19)43-26(34(4,5)6)22(14)38-29(17)41-25/h1-12H3,(H,38,41)(H,37,42)(H,39,44)(H,40,43)
InChIKeyGILGIKCJLWOCKL-UHFFFAOYSA-N
MW584.77 g/mol
LogP9.31
Rot. Bonds

About 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene

3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene (PubChem CID 177441898) has the molecular formula C36H40N8 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene
PubChem CID177441898
Molecular FormulaC36H40N8
Molecular Weight584.77 g/mol
Exact Mass584.34
IUPAC Name3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene
SMILESCC(C)(C)c1[nH]c2nc3c(C(C)(C)C)[nH]c4nc5c(C(C)(C)C)[nH]c6nc7c(C(C)(C)C)[nH]c8nc1c1c2c3c4c5c6c7c81
InChIInChI=1S/C36H40N8/c1-33(2,3)25-21-13-17-14-19-16-20-15-18(13)30(37-21)42-27(35(7,8)9)23(15)39-32(20)44-28(36(10,11)12)24(16)40-31(19)43-26(34(4,5)6)22(14)38-29(17)41-25/h1-12H3,(H,38,41)(H,37,42)(H,39,44)(H,40,43)
InChIKeyGILGIKCJLWOCKL-UHFFFAOYSA-N
XLogP9.31
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene?
The IUPAC name of 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene (CID 177441898) is 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene.
What is the SMILES notation for 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene?
The canonical SMILES for 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene is CC(C)(C)c1[nH]c2nc3c(C(C)(C)C)[nH]c4nc5c(C(C)(C)C)[nH]c6nc7c(C(C)(C)C)[nH]c8nc1c1c2c3c4c5c6c7c81.
What is the InChIKey of 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene?
The InChIKey is GILGIKCJLWOCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8/c1-33(2,3)25-21-13-17-14-19-16-20-15-18(13)30(37-21)42-27(35(7,8)9)23(15)39-32(20)44-28(36(10,11)12)24(16)40-31(19)43-26(34(4,5)6)22(14)38-29(17)41-25/h1-12H3,(H,38,41)(H,37,42)(H,39,44)(H,40,43).
What are the key properties of 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene?
3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene has a molecular weight of 584.77 g/mol, XLogP of 9.31, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,13,18-tetratert-butyl-2,5,7,10,12,15,17,28-octazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(28),3,5,8,10,13,15,18,20,22,24,26-dodecaene is sourced from PubChem (CID 177441898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).