40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene

C36H34N4O — CID 102456273

IUPAC40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene
SMILESc1ccc2c3c([nH]c2c1)-c1ccc2oc4ccc(cc4c2c1)-c1[nH]c2ccccc2c1CNCCCCCCNC3
InChIInChI=1S/C36H34N4O/c1-2-8-18-38-22-30-26-10-4-6-12-32(26)40-36(30)24-14-16-34-28(20-24)27-19-23(13-15-33(27)41-34)35-29(21-37-17-7-1)25-9-3-5-11-31(25)39-35/h3-6,9-16,19-20,37-40H,1-2,7-8,17-18,21-22H2
InChIKeyDIWLXHPJZQIWCA-UHFFFAOYSA-N
MW538.70 g/mol
LogP8.64
Rot. Bonds

About 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene

40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene (PubChem CID 102456273) has the molecular formula C36H34N4O and a molecular weight of 538.70 g/mol. Its IUPAC name is 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene.

Molecular Properties

Compound Name40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene
PubChem CID102456273
Molecular FormulaC36H34N4O
Molecular Weight538.70 g/mol
Exact Mass538.27
IUPAC Name40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene
SMILESc1ccc2c3c([nH]c2c1)-c1ccc2oc4ccc(cc4c2c1)-c1[nH]c2ccccc2c1CNCCCCCCNC3
InChIInChI=1S/C36H34N4O/c1-2-8-18-38-22-30-26-10-4-6-12-32(26)40-36(30)24-14-16-34-28(20-24)27-19-23(13-15-33(27)41-34)35-29(21-37-17-7-1)25-9-3-5-11-31(25)39-35/h3-6,9-16,19-20,37-40H,1-2,7-8,17-18,21-22H2
InChIKeyDIWLXHPJZQIWCA-UHFFFAOYSA-N
XLogP8.64
TPSA68.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene?
The IUPAC name of 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene (CID 102456273) is 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene.
What is the SMILES notation for 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene?
The canonical SMILES for 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene is c1ccc2c3c([nH]c2c1)-c1ccc2oc4ccc(cc4c2c1)-c1[nH]c2ccccc2c1CNCCCCCCNC3.
What is the InChIKey of 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene?
The InChIKey is DIWLXHPJZQIWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O/c1-2-8-18-38-22-30-26-10-4-6-12-32(26)40-36(30)24-14-16-34-28(20-24)27-19-23(13-15-33(27)41-34)35-29(21-37-17-7-1)25-9-3-5-11-31(25)39-35/h3-6,9-16,19-20,37-40H,1-2,7-8,17-18,21-22H2.
What are the key properties of 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene?
40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene has a molecular weight of 538.70 g/mol, XLogP of 8.64, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 40-oxa-8,17,24,33-tetrazaoctacyclo[33.3.1.12,6.13,38.07,15.09,14.026,34.027,32]hentetraconta-1(38),2,4,6(41),7(15),9,11,13,26(34),27,29,31,35(39),36-tetradecaene is sourced from PubChem (CID 102456273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).