4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene

C108H57N3O3S3 — CID 157480112

About 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene

4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene (PubChem CID 157480112) has the molecular formula C108H57N3O3S3 and a molecular weight of 1540.86 g/mol. Its IUPAC name is 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene
• PubChem CID: 157480112
• Molecular Formula: C108H57N3O3S3
• Molecular Weight: 1540.86 g/mol
• Exact Mass: 1539.36
• IUPAC Name: 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene
• SMILES: c1ccc2c(c1)c1cc[nH]c1c1c2c2c3[nH]ccc3c3ccccc3c2c2c3[nH]ccc3c3ccccc3c12.c1ccc2c(c1)c1ccoc1c1c2c2c3occc3c3ccccc3c2c2c3occc3c3ccccc3c12.c1ccc2c(c1)c1ccsc1c1c2c2c3sccc3c3ccccc3c2c2c3sccc3c3ccccc3c12
• InChI: InChI=1S/C36H21N3.C36H18O3.C36H18S3/c3*1-4-10-22-19(7-1)25-13-16-37-34(25)31-28(22)32-30(24-12-6-3-9-21(24)26-14-17-38-35(26)32)33-29(31)23-11-5-2-8-20(23)27-15-18-39-36(27)33/h1-18,37-39H;2*1-18H
• InChIKey: BWBIEIXTQVIAKF-UHFFFAOYSA-N
• XLogP: 33.14
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1540.86
LogP ≤ 5	33.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene?

The IUPAC name of 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene (CID 157480112) is 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene.

What is the SMILES notation for 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene?

The canonical SMILES for 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene is c1ccc2c(c1)c1cc[nH]c1c1c2c2c3[nH]ccc3c3ccccc3c2c2c3[nH]ccc3c3ccccc3c12.c1ccc2c(c1)c1ccoc1c1c2c2c3occc3c3ccccc3c2c2c3occc3c3ccccc3c12.c1ccc2c(c1)c1ccsc1c1c2c2c3sccc3c3ccccc3c2c2c3sccc3c3ccccc3c12.

What is the InChIKey of 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene?

The InChIKey is BWBIEIXTQVIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3.C36H18O3.C36H18S3/c3*1-4-10-22-19(7-1)25-13-16-37-34(25)31-28(22)32-30(24-12-6-3-9-21(24)26-14-17-38-35(26)32)33-29(31)23-11-5-2-8-20(23)27-15-18-39-36(27)33/h1-18,37-39H;2*1-18H.

What are the key properties of 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene?

4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene has a molecular weight of 1540.86 g/mol, XLogP of 33.14, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17,30-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene;4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),3(7),5,8,10,12,15(27),16(20),18,21,23,25,29(33),31,34,36,38-octadecaene is sourced from PubChem (CID 157480112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).