5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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

C68H54N12 — CID 135975791

IUPAC5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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
SMILESc1ccc2c(c1)CCN(c1cccc3c1-c1nc-3nc3[nH]c(nc4nc(nc5[nH]c(n1)c1cccc(N6CCc7ccccc7C6)c51)-c1cccc(N5CCc6ccccc6C5)c1-4)c1cccc(N4CCc5ccccc5C4)c31)C2
InChIInChI=1S/C68H54N12/c1-5-17-45-37-77(33-29-41(45)13-1)53-25-9-21-49-57(53)65-69-61(49)74-66-59-51(23-11-27-55(59)79-35-31-43-15-3-7-19-47(43)39-79)63(71-66)76-68-60-52(24-12-28-56(60)80-36-32-44-16-4-8-20-48(44)40-80)64(72-68)75-67-58-50(62(70-67)73-65)22-10-26-54(58)78-34-30-42-14-2-6-18-46(42)38-78/h1-28H,29-40H2,(H2,69,70,71,72,73,74,75,76)
InChIKeyXKUGKROTQBZKHJ-UHFFFAOYSA-N
MW1039.26 g/mol
LogP13.12
Rot. Bonds4

About 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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

5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 135975791) has the molecular formula C68H54N12 and a molecular weight of 1039.26 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 Name5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 CID135975791
Molecular FormulaC68H54N12
Molecular Weight1039.26 g/mol
Exact Mass1038.46
IUPAC Name5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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
SMILESc1ccc2c(c1)CCN(c1cccc3c1-c1nc-3nc3[nH]c(nc4nc(nc5[nH]c(n1)c1cccc(N6CCc7ccccc7C6)c51)-c1cccc(N5CCc6ccccc6C5)c1-4)c1cccc(N4CCc5ccccc5C4)c31)C2
InChIInChI=1S/C68H54N12/c1-5-17-45-37-77(33-29-41(45)13-1)53-25-9-21-49-57(53)65-69-61(49)74-66-59-51(23-11-27-55(59)79-35-31-43-15-3-7-19-47(43)39-79)63(71-66)76-68-60-52(24-12-28-56(60)80-36-32-44-16-4-8-20-48(44)40-80)64(72-68)75-67-58-50(62(70-67)73-65)22-10-26-54(58)78-34-30-42-14-2-6-18-46(42)38-78/h1-28H,29-40H2,(H2,69,70,71,72,73,74,75,76)
InChIKeyXKUGKROTQBZKHJ-UHFFFAOYSA-N
XLogP13.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.26
LogP ≤ 513.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 135975791) is 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 c1ccc2c(c1)CCN(c1cccc3c1-c1nc-3nc3[nH]c(nc4nc(nc5[nH]c(n1)c1cccc(N6CCc7ccccc7C6)c51)-c1cccc(N5CCc6ccccc6C5)c1-4)c1cccc(N4CCc5ccccc5C4)c31)C2.
What is the InChIKey of 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 XKUGKROTQBZKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N12/c1-5-17-45-37-77(33-29-41(45)13-1)53-25-9-21-49-57(53)65-69-61(49)74-66-59-51(23-11-27-55(59)79-35-31-43-15-3-7-19-47(43)39-79)63(71-66)76-68-60-52(24-12-28-56(60)80-36-32-44-16-4-8-20-48(44)40-80)64(72-68)75-67-58-50(62(70-67)73-65)22-10-26-54(58)78-34-30-42-14-2-6-18-46(42)38-78/h1-28H,29-40H2,(H2,69,70,71,72,73,74,75,76).
What are the key properties of 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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?
5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 1039.26 g/mol, XLogP of 13.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(3,4-dihydro-1H-isoquinolin-2-yl)-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 135975791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).