6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene

C124H83N15S — CID 167594901

IUPAC6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1ccncc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cncc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1nccc3c1N2c1cccnc1C3.c1cnc2c(c1)Cc1ccnc3c1N2c1ccc2sc4ccccc4c2c1C3
InChIInChI=1S/4C25H17N3.C24H15N3S/c1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)14-22-25-16(9-11-27-22)13-21-24(28(23)25)6-3-10-26-21;1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)13-16-9-11-27-22-14-21-24(6-3-10-26-21)28(23)25(16)22;1-2-5-18-15(4-1)10-20-19(18)7-8-23-21(20)11-16-13-26-14-17-12-22-24(6-3-9-27-22)28(23)25(16)17;1-2-4-18-15(3-1)11-20-19(18)5-6-24-21(20)12-16-7-10-27-22-13-17-14-26-9-8-23(17)28(24)25(16)22;1-2-6-20-16(5-1)22-17-13-18-23-14(9-11-25-18)12-15-4-3-10-26-24(15)27(23)19(17)7-8-21(22)28-20/h2*1-11H,12-14H2;1-9,13-14H,10-12H2;1-10,14H,11-13H2;1-11H,12-13H2
InChIKeyIXUDAWGEOVRKLL-UHFFFAOYSA-N
MW1815.20 g/mol
LogP27.43
Rot. Bonds

About 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene

6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 167594901) has the molecular formula C124H83N15S and a molecular weight of 1815.20 g/mol. Its IUPAC name is 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
PubChem CID167594901
Molecular FormulaC124H83N15S
Molecular Weight1815.20 g/mol
Exact Mass1813.67
IUPAC Name6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1ccncc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cncc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1nccc3c1N2c1cccnc1C3.c1cnc2c(c1)Cc1ccnc3c1N2c1ccc2sc4ccccc4c2c1C3
InChIInChI=1S/4C25H17N3.C24H15N3S/c1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)14-22-25-16(9-11-27-22)13-21-24(28(23)25)6-3-10-26-21;1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)13-16-9-11-27-22-14-21-24(6-3-10-26-21)28(23)25(16)22;1-2-5-18-15(4-1)10-20-19(18)7-8-23-21(20)11-16-13-26-14-17-12-22-24(6-3-9-27-22)28(23)25(16)17;1-2-4-18-15(3-1)11-20-19(18)5-6-24-21(20)12-16-7-10-27-22-13-17-14-26-9-8-23(17)28(24)25(16)22;1-2-6-20-16(5-1)22-17-13-18-23-14(9-11-25-18)12-15-4-3-10-26-24(15)27(23)19(17)7-8-21(22)28-20/h2*1-11H,12-14H2;1-9,13-14H,10-12H2;1-10,14H,11-13H2;1-11H,12-13H2
InChIKeyIXUDAWGEOVRKLL-UHFFFAOYSA-N
XLogP27.43
TPSA145.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.20
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The IUPAC name of 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene (CID 167594901) is 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene.
What is the SMILES notation for 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The canonical SMILES for 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1ccnc3c1N2c1ccncc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cncc3c1N2c1cccnc1C3.c1ccc2c(c1)Cc1c-2ccc2c1Cc1nccc3c1N2c1cccnc1C3.c1cnc2c(c1)Cc1ccnc3c1N2c1ccc2sc4ccccc4c2c1C3.
What is the InChIKey of 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The InChIKey is IXUDAWGEOVRKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H17N3.C24H15N3S/c1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)14-22-25-16(9-11-27-22)13-21-24(28(23)25)6-3-10-26-21;1-2-5-17-15(4-1)12-19-18(17)7-8-23-20(19)13-16-9-11-27-22-14-21-24(6-3-10-26-21)28(23)25(16)22;1-2-5-18-15(4-1)10-20-19(18)7-8-23-21(20)11-16-13-26-14-17-12-22-24(6-3-9-27-22)28(23)25(16)17;1-2-4-18-15(3-1)11-20-19(18)5-6-24-21(20)12-16-7-10-27-22-13-17-14-26-9-8-23(17)28(24)25(16)22;1-2-6-20-16(5-1)22-17-13-18-23-14(9-11-25-18)12-15-4-3-10-26-24(15)27(23)19(17)7-8-21(22)28-20/h2*1-11H,12-14H2;1-9,13-14H,10-12H2;1-10,14H,11-13H2;1-11H,12-13H2.
What are the key properties of 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 1815.20 g/mol, XLogP of 27.43, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-1,17,26-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene;1,17,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,18,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;1,19,23-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene;1,19,24-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 167594901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).