6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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

C89H95N9O4 — CID 177427761

IUPAC6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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
SMILESCCC(C)(C)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(C)(C)CC)cc6C(C)(C)CC)cc52)-c2ccc(Oc5cccc6cccnc56)cc2-4)c2ccc(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)cc32)c(C(C)(C)CC)c1
InChIInChI=1S/C89H95N9O4/c1-19-84(7,8)53-30-41-71(68(45-53)87(13,14)22-4)99-56-33-37-60-64(48-56)80-91-76(60)93-81-66-50-58(101-73-43-32-55(86(11,12)21-3)47-70(73)89(17,18)24-6)35-39-62(66)78(95-81)97-83-67-51-59(102-74-29-25-27-52-28-26-44-90-75(52)74)36-40-63(67)79(98-83)96-82-65-49-57(34-38-61(65)77(92-80)94-82)100-72-42-31-54(85(9,10)20-2)46-69(72)88(15,16)23-5/h25-51H,19-24H2,1-18H3,(H2,91,92,93,94,95,96,97,98)
InChIKeyUKTRXGFFTNHUNN-UHFFFAOYSA-N
MW1354.80 g/mol
LogP24.71
Rot. Bonds20

About 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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

6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 177427761) has the molecular formula C89H95N9O4 and a molecular weight of 1354.80 g/mol. Its IUPAC name is 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 Name6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 CID177427761
Molecular FormulaC89H95N9O4
Molecular Weight1354.80 g/mol
Exact Mass1353.75
IUPAC Name6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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
SMILESCCC(C)(C)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(C)(C)CC)cc6C(C)(C)CC)cc52)-c2ccc(Oc5cccc6cccnc56)cc2-4)c2ccc(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)cc32)c(C(C)(C)CC)c1
InChIInChI=1S/C89H95N9O4/c1-19-84(7,8)53-30-41-71(68(45-53)87(13,14)22-4)99-56-33-37-60-64(48-56)80-91-76(60)93-81-66-50-58(101-73-43-32-55(86(11,12)21-3)47-70(73)89(17,18)24-6)35-39-62(66)78(95-81)97-83-67-51-59(102-74-29-25-27-52-28-26-44-90-75(52)74)36-40-63(67)79(98-83)96-82-65-49-57(34-38-61(65)77(92-80)94-82)100-72-42-31-54(85(9,10)20-2)46-69(72)88(15,16)23-5/h25-51H,19-24H2,1-18H3,(H2,91,92,93,94,95,96,97,98)
InChIKeyUKTRXGFFTNHUNN-UHFFFAOYSA-N
XLogP24.71
TPSA158.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.80
LogP ≤ 524.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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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Frequently Asked Questions

What is the IUPAC name of 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 177427761) is 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 CCC(C)(C)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(C)(C)CC)cc6C(C)(C)CC)cc52)-c2ccc(Oc5cccc6cccnc56)cc2-4)c2ccc(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)cc32)c(C(C)(C)CC)c1.
What is the InChIKey of 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 UKTRXGFFTNHUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H95N9O4/c1-19-84(7,8)53-30-41-71(68(45-53)87(13,14)22-4)99-56-33-37-60-64(48-56)80-91-76(60)93-81-66-50-58(101-73-43-32-55(86(11,12)21-3)47-70(73)89(17,18)24-6)35-39-62(66)78(95-81)97-83-67-51-59(102-74-29-25-27-52-28-26-44-90-75(52)74)36-40-63(67)79(98-83)96-82-65-49-57(34-38-61(65)77(92-80)94-82)100-72-42-31-54(85(9,10)20-2)46-69(72)88(15,16)23-5/h25-51H,19-24H2,1-18H3,(H2,91,92,93,94,95,96,97,98).
What are the key properties of 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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?
6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 1354.80 g/mol, XLogP of 24.71, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-33-quinolin-8-yloxy-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 177427761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).