5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C39H32N8 — CID 146036746

IUPAC5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCc1ccc2c(c1C)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(C)c(C)c(C)c(C)c41)-c1ccccc1-3)n2C
InChIInChI=1S/C39H32N8/c1-18-16-17-28-29(19(18)2)35-42-34(28)46-39-27-15-11-10-14-26(27)38(47(39)7)45-33-25-13-9-8-12-24(25)32(40-33)41-36-30-22(5)20(3)21(4)23(6)31(30)37(43-35)44-36/h8-17H,1-7H3,(H,40,41,42,43,44,45,46)
InChIKeyZIBXKTDHIGEWDJ-UHFFFAOYSA-N
MW612.74 g/mol
LogP8.73
Rot. Bonds

About 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 146036746) has the molecular formula C39H32N8 and a molecular weight of 612.74 g/mol. Its IUPAC name is 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID146036746
Molecular FormulaC39H32N8
Molecular Weight612.74 g/mol
Exact Mass612.27
IUPAC Name5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCc1ccc2c(c1C)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(C)c(C)c(C)c(C)c41)-c1ccccc1-3)n2C
InChIInChI=1S/C39H32N8/c1-18-16-17-28-29(19(18)2)35-42-34(28)46-39-27-15-11-10-14-26(27)38(47(39)7)45-33-25-13-9-8-12-24(25)32(40-33)41-36-30-22(5)20(3)21(4)23(6)31(30)37(43-35)44-36/h8-17H,1-7H3,(H,40,41,42,43,44,45,46)
InChIKeyZIBXKTDHIGEWDJ-UHFFFAOYSA-N
XLogP8.73
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 146036746) is 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is Cc1ccc2c(c1C)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(C)c(C)c(C)c(C)c41)-c1ccccc1-3)n2C.
What is the InChIKey of 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is ZIBXKTDHIGEWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N8/c1-18-16-17-28-29(19(18)2)35-42-34(28)46-39-27-15-11-10-14-26(27)38(47(39)7)45-33-25-13-9-8-12-24(25)32(40-33)41-36-30-22(5)20(3)21(4)23(6)31(30)37(43-35)44-36/h8-17H,1-7H3,(H,40,41,42,43,44,45,46).
What are the key properties of 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 612.74 g/mol, XLogP of 8.73, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,38-heptamethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 146036746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).