12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene

C38H42N6O2 — CID 10628935

IUPAC12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene
SMILESc1cc2nc3ccc4cc3cc2cc1CNCCOCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCOCCNC4
InChIInChI=1S/C38H42N6O2/c1-5-35-31-17-27(1)23-39-9-13-45-14-10-40-25-29-3-7-37-33(19-29)22-34-20-30(4-8-38(34)44-37)26-42-12-16-46-15-11-41-24-28-2-6-36(43-35)32(18-28)21-31/h1-8,17-22,39-42H,9-16,23-26H2
InChIKeyFLVFHCGNWSLPAD-UHFFFAOYSA-N
MW614.79 g/mol
LogP5.19
Rot. Bonds

About 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene

12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene (PubChem CID 10628935) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene.

Molecular Properties

Compound Name12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene
PubChem CID10628935
Molecular FormulaC38H42N6O2
Molecular Weight614.79 g/mol
Exact Mass614.34
IUPAC Name12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene
SMILESc1cc2nc3ccc4cc3cc2cc1CNCCOCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCOCCNC4
InChIInChI=1S/C38H42N6O2/c1-5-35-31-17-27(1)23-39-9-13-45-14-10-40-25-29-3-7-37-33(19-29)22-34-20-30(4-8-38(34)44-37)26-42-12-16-46-15-11-41-24-28-2-6-36(43-35)32(18-28)21-31/h1-8,17-22,39-42H,9-16,23-26H2
InChIKeyFLVFHCGNWSLPAD-UHFFFAOYSA-N
XLogP5.19
TPSA92.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene?
The IUPAC name of 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene (CID 10628935) is 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene.
What is the SMILES notation for 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene?
The canonical SMILES for 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene is c1cc2nc3ccc4cc3cc2cc1CNCCOCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCOCCNC4.
What is the InChIKey of 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene?
The InChIKey is FLVFHCGNWSLPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-5-35-31-17-27(1)23-39-9-13-45-14-10-40-25-29-3-7-37-33(19-29)22-34-20-30(4-8-38(34)44-37)26-42-12-16-46-15-11-41-24-28-2-6-36(43-35)32(18-28)21-31/h1-8,17-22,39-42H,9-16,23-26H2.
What are the key properties of 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene?
12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene has a molecular weight of 614.79 g/mol, XLogP of 5.19, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,32-dioxa-9,15,29,35,42,44-hexazaheptacyclo[35.3.1.13,7.14,40.117,21.120,24.123,27]hexatetraconta-1(40),2,4(42),5,7(46),17(45),18,20(44),21,23,25,27(43),37(41),38-tetradecaene is sourced from PubChem (CID 10628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).