1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene

C184H114N14OS — CID 162242731

IUPAC1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene
SMILESc1ccc2c(c1)-c1cc[nH]c1-c1cccc3c4ccccc4n-2c13.c1ccc2c(c1)-c1ccccc1-n1c3[nH]c4ccccc4c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3[nH]ccc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3c-2cccc3c2[nH]c3ccccc3c21.c1ccc2c(c1)-c1ccccc1-n1c3cc[nH]c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3occc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3sccc3c3cccc-2c31.c1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13
InChIInChI=1S/2C26H16N2.4C22H14N2.C22H13NO.C22H13NS/c1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-26(28)20-11-3-5-14-22(20)27-24;1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-20-11-3-5-14-22(20)27-26(24)28;1-3-10-19-14(6-1)16-12-13-23-21(16)18-9-5-8-17-15-7-2-4-11-20(15)24(19)22(17)18;1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17;1-2-7-15-14(6-1)16-8-3-4-11-20(16)24-21-17(15)9-5-10-18(21)19-12-13-23-22(19)24;1-2-7-15-14(6-1)16-8-3-4-11-19(16)24-20-12-13-23-21(20)18-10-5-9-17(15)22(18)24;2*1-2-7-15-14(6-1)16-8-3-4-11-20(16)23-21-17(15)9-5-10-18(21)19-12-13-24-22(19)23/h2*1-15,27H;1-13,23H;1-14H;2*1-13,23H;2*1-13H
InChIKeyZWXMUQHLVRMOHG-UHFFFAOYSA-N
MW2569.10 g/mol
LogP49.27
Rot. Bonds

About 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene

1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene (PubChem CID 162242731) has the molecular formula C184H114N14OS and a molecular weight of 2569.10 g/mol. Its IUPAC name is 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene.

Molecular Properties

Compound Name1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene
PubChem CID162242731
Molecular FormulaC184H114N14OS
Molecular Weight2569.10 g/mol
Exact Mass2566.90
IUPAC Name1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene
SMILESc1ccc2c(c1)-c1cc[nH]c1-c1cccc3c4ccccc4n-2c13.c1ccc2c(c1)-c1ccccc1-n1c3[nH]c4ccccc4c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3[nH]ccc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3c-2cccc3c2[nH]c3ccccc3c21.c1ccc2c(c1)-c1ccccc1-n1c3cc[nH]c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3occc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3sccc3c3cccc-2c31.c1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13
InChIInChI=1S/2C26H16N2.4C22H14N2.C22H13NO.C22H13NS/c1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-26(28)20-11-3-5-14-22(20)27-24;1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-20-11-3-5-14-22(20)27-26(24)28;1-3-10-19-14(6-1)16-12-13-23-21(16)18-9-5-8-17-15-7-2-4-11-20(15)24(19)22(17)18;1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17;1-2-7-15-14(6-1)16-8-3-4-11-20(16)24-21-17(15)9-5-10-18(21)19-12-13-23-22(19)24;1-2-7-15-14(6-1)16-8-3-4-11-19(16)24-20-12-13-23-21(20)18-10-5-9-17(15)22(18)24;2*1-2-7-15-14(6-1)16-8-3-4-11-20(16)23-21-17(15)9-5-10-18(21)19-12-13-24-22(19)23/h2*1-15,27H;1-13,23H;1-14H;2*1-13,23H;2*1-13H
InChIKeyZWXMUQHLVRMOHG-UHFFFAOYSA-N
XLogP49.27
TPSA135.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002569.10
LogP ≤ 549.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene?
The IUPAC name of 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene (CID 162242731) is 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene.
What is the SMILES notation for 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene?
The canonical SMILES for 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene is c1ccc2c(c1)-c1cc[nH]c1-c1cccc3c4ccccc4n-2c13.c1ccc2c(c1)-c1ccccc1-n1c3[nH]c4ccccc4c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3[nH]ccc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3c-2cccc3c2[nH]c3ccccc3c21.c1ccc2c(c1)-c1ccccc1-n1c3cc[nH]c3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3occc3c3cccc-2c31.c1ccc2c(c1)-c1ccccc1-n1c3sccc3c3cccc-2c31.c1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13.
What is the InChIKey of 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene?
The InChIKey is ZWXMUQHLVRMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H16N2.4C22H14N2.C22H13NO.C22H13NS/c1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-26(28)20-11-3-5-14-22(20)27-24;1-2-9-17-16(8-1)18-10-4-6-15-23(18)28-25-19(17)12-7-13-21(25)24-20-11-3-5-14-22(20)27-26(24)28;1-3-10-19-14(6-1)16-12-13-23-21(16)18-9-5-8-17-15-7-2-4-11-20(15)24(19)22(17)18;1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17;1-2-7-15-14(6-1)16-8-3-4-11-20(16)24-21-17(15)9-5-10-18(21)19-12-13-23-22(19)24;1-2-7-15-14(6-1)16-8-3-4-11-19(16)24-20-12-13-23-21(20)18-10-5-9-17(15)22(18)24;2*1-2-7-15-14(6-1)16-8-3-4-11-20(16)23-21-17(15)9-5-10-18(21)19-12-13-24-22(19)23/h2*1-15,27H;1-13,23H;1-14H;2*1-13,23H;2*1-13H.
What are the key properties of 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene?
1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene has a molecular weight of 2569.10 g/mol, XLogP of 49.27, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazaheptacyclo[13.12.1.02,10.04,9.011,28.016,21.022,27]octacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene;1,9-diazaheptacyclo[13.12.1.02,10.03,8.011,28.016,21.022,27]octacosa-2(10),3,5,7,11(28),12,14,16,18,20,22,24,26-tridecaene;3,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2(6),4,7,9,11,14,16,18,20(24),21-undecaene;6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene;14,16-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;14,18-diazahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),16,20(24),21-undecaene;16-oxa-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene;16-thia-14-azahexacyclo[12.9.1.02,7.08,13.015,19.020,24]tetracosa-1(23),2,4,6,8,10,12,15(19),17,20(24),21-undecaene is sourced from PubChem (CID 162242731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).