8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione

C37H20N4O2 — CID 143070962

IUPAC8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione
SMILESC=Cc1nc2c3ccc4c5ccc6c(=O)n7c8ccccc8nc7c7ccc(c8ccc(c(=O)n2c1/C=C\C)c3c48)c5c67
InChIInChI=1S/C37H20N4O2/c1-3-7-28-26(4-2)38-34-22-14-10-18-21-13-17-25-33-23(35-39-27-8-5-6-9-29(27)41(35)37(25)43)15-11-19(31(21)33)20-12-16-24(32(22)30(18)20)36(42)40(28)34/h3-17H,2H2,1H3/b7-3-
InChIKeyRRSSVQNRZRQSEH-CLTKARDFSA-N
MW552.59 g/mol
LogP7.76
Rot. Bonds2

About 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione

8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione (PubChem CID 143070962) has the molecular formula C37H20N4O2 and a molecular weight of 552.59 g/mol. Its IUPAC name is 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione.

Molecular Properties

Compound Name8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione
PubChem CID143070962
Molecular FormulaC37H20N4O2
Molecular Weight552.59 g/mol
Exact Mass552.16
IUPAC Name8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione
SMILESC=Cc1nc2c3ccc4c5ccc6c(=O)n7c8ccccc8nc7c7ccc(c8ccc(c(=O)n2c1/C=C\C)c3c48)c5c67
InChIInChI=1S/C37H20N4O2/c1-3-7-28-26(4-2)38-34-22-14-10-18-21-13-17-25-33-23(35-39-27-8-5-6-9-29(27)41(35)37(25)43)15-11-19(31(21)33)20-12-16-24(32(22)30(18)20)36(42)40(28)34/h3-17H,2H2,1H3/b7-3-
InChIKeyRRSSVQNRZRQSEH-CLTKARDFSA-N
XLogP7.76
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione?
The IUPAC name of 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione (CID 143070962) is 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione.
What is the SMILES notation for 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione?
The canonical SMILES for 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione is C=Cc1nc2c3ccc4c5ccc6c(=O)n7c8ccccc8nc7c7ccc(c8ccc(c(=O)n2c1/C=C\C)c3c48)c5c67.
What is the InChIKey of 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione?
The InChIKey is RRSSVQNRZRQSEH-CLTKARDFSA-N. The full InChI is InChI=1S/C37H20N4O2/c1-3-7-28-26(4-2)38-34-22-14-10-18-21-13-17-25-33-23(35-39-27-8-5-6-9-29(27)41(35)37(25)43)15-11-19(31(21)33)20-12-16-24(32(22)30(18)20)36(42)40(28)34/h3-17H,2H2,1H3/b7-3-.
What are the key properties of 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione?
8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione has a molecular weight of 552.59 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-[(Z)-prop-1-enyl]-7,10,21,28-tetrazadecacyclo[17.13.2.22,5.03,15.04,12.06,10.016,33.020,28.022,27.030,34]hexatriaconta-1(32),2,4,6,8,12,14,16(33),17,19(34),20,22,24,26,30,35-hexadecaene-11,29-dione is sourced from PubChem (CID 143070962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).