8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone

C32H8N4O8 — CID 102195035

IUPAC8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone
SMILESO=c1[nH]c(=O)c2cc3c4c(=O)[nH]c(=O)c4c4cc5c(=O)[nH]c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc1c2c1c8c7c(c65)c4c31
InChIInChI=1S/C32H8N4O8/c37-25-9-1-5-15-16-6(20-19(5)29(41)35-30(20)42)3-11-14-12(28(40)34-27(11)39)4-8-18(24(14)16)17-7(21-22(8)32(44)36-31(21)43)2-10(26(38)33-25)13(9)23(15)17/h1-4H,(H,33,37,38)(H,34,39,40)(H,35,41,42)(H,36,43,44)
InChIKeyYACQVZZXSAJWSR-UHFFFAOYSA-N
MW576.44 g/mol
LogP1.48
Rot. Bonds

About 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone

8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone (PubChem CID 102195035) has the molecular formula C32H8N4O8 and a molecular weight of 576.44 g/mol. Its IUPAC name is 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone.

Molecular Properties

Compound Name8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone
PubChem CID102195035
Molecular FormulaC32H8N4O8
Molecular Weight576.44 g/mol
Exact Mass576.03
IUPAC Name8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone
SMILESO=c1[nH]c(=O)c2cc3c4c(=O)[nH]c(=O)c4c4cc5c(=O)[nH]c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc1c2c1c8c7c(c65)c4c31
InChIInChI=1S/C32H8N4O8/c37-25-9-1-5-15-16-6(20-19(5)29(41)35-30(20)42)3-11-14-12(28(40)34-27(11)39)4-8-18(24(14)16)17-7(21-22(8)32(44)36-31(21)43)2-10(26(38)33-25)13(9)23(15)17/h1-4H,(H,33,37,38)(H,34,39,40)(H,35,41,42)(H,36,43,44)
InChIKeyYACQVZZXSAJWSR-UHFFFAOYSA-N
XLogP1.48
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone?
The IUPAC name of 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone (CID 102195035) is 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone.
What is the SMILES notation for 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone?
The canonical SMILES for 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone is O=c1[nH]c(=O)c2cc3c4c(=O)[nH]c(=O)c4c4cc5c(=O)[nH]c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc1c2c1c8c7c(c65)c4c31.
What is the InChIKey of 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone?
The InChIKey is YACQVZZXSAJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8N4O8/c37-25-9-1-5-15-16-6(20-19(5)29(41)35-30(20)42)3-11-14-12(28(40)34-27(11)39)4-8-18(24(14)16)17-7(21-22(8)32(44)36-31(21)43)2-10(26(38)33-25)13(9)23(15)17/h1-4H,(H,33,37,38)(H,34,39,40)(H,35,41,42)(H,36,43,44).
What are the key properties of 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone?
8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone has a molecular weight of 576.44 g/mol, XLogP of 1.48, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone is sourced from PubChem (CID 102195035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).