6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

C40H34N8 — CID 137303779

IUPAC6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CC)cc41)-c1cc(CC)ccc1-3)c1cc(CC)ccc21
InChIInChI=1S/C40H34N8/c1-5-21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(6-2)18-30(26)38(43-34)45-36-28-16-12-24(8-4)20-32(28)40(47-36)48-39-31-19-23(7-3)11-15-27(31)35(44-37)46-39/h9-20H,5-8H2,1-4H3,(H2,41,42,43,44,45,46,47,48)
InChIKeyDYPIVMTUZXCVRI-UHFFFAOYSA-N
MW626.77 g/mol
LogP9.12
Rot. Bonds4

About 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137303779) has the molecular formula C40H34N8 and a molecular weight of 626.77 g/mol. Its IUPAC name is 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID137303779
Molecular FormulaC40H34N8
Molecular Weight626.77 g/mol
Exact Mass626.29
IUPAC Name6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CC)cc41)-c1cc(CC)ccc1-3)c1cc(CC)ccc21
InChIInChI=1S/C40H34N8/c1-5-21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(6-2)18-30(26)38(43-34)45-36-28-16-12-24(8-4)20-32(28)40(47-36)48-39-31-19-23(7-3)11-15-27(31)35(44-37)46-39/h9-20H,5-8H2,1-4H3,(H2,41,42,43,44,45,46,47,48)
InChIKeyDYPIVMTUZXCVRI-UHFFFAOYSA-N
XLogP9.12
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
Nickel phthalocyanine
CID 73295
Copper phthalocyanine
CID 6531516
Zinc Phthalocyanine
CID 114933
Cobalt phthalocyanine
CID 76829
Manganese phthalocyanine
CID 6508743
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
Iron(II) phthalocyanine
CID 123025
Copper monochlorophthalocyanine
CID 138394853
Titanium, oxo(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 168494
Aluminum, chloro(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 123667
C.I. Ingrain Blue 1
CID 17749099

Frequently Asked Questions

What is the IUPAC name of 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137303779) is 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CC)cc41)-c1cc(CC)ccc1-3)c1cc(CC)ccc21.
What is the InChIKey of 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is DYPIVMTUZXCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8/c1-5-21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(6-2)18-30(26)38(43-34)45-36-28-16-12-24(8-4)20-32(28)40(47-36)48-39-31-19-23(7-3)11-15-27(31)35(44-37)46-39/h9-20H,5-8H2,1-4H3,(H2,41,42,43,44,45,46,47,48).
What are the key properties of 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 626.77 g/mol, XLogP of 9.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,25,34-tetraethyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137303779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).