38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene

C41H29N5O3 — CID 58060930

IUPAC38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene
SMILESCOc1c2cc(C)cc1c1nc3c(ccc4ccc5c(nc(c6cc(C)cc(c6OC)c6ccc7ccc8ccc2nc8c7n6)n5C)c43)o1
InChIInChI=1S/C41H29N5O3/c1-20-16-25-29-12-8-23-6-7-24-9-13-30(43-35(24)34(23)42-29)26-17-21(2)19-28(39(26)48-5)41-45-37-32(49-41)15-11-22-10-14-31-36(33(22)37)44-40(46(31)3)27(18-20)38(25)47-4/h6-19H,1-5H3
InChIKeySISSBNYTCARGRK-UHFFFAOYSA-N
MW639.72 g/mol
LogP9.77
Rot. Bonds2

About 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene

38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene (PubChem CID 58060930) has the molecular formula C41H29N5O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene.

Molecular Properties

Compound Name38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene
PubChem CID58060930
Molecular FormulaC41H29N5O3
Molecular Weight639.72 g/mol
Exact Mass639.23
IUPAC Name38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene
SMILESCOc1c2cc(C)cc1c1nc3c(ccc4ccc5c(nc(c6cc(C)cc(c6OC)c6ccc7ccc8ccc2nc8c7n6)n5C)c43)o1
InChIInChI=1S/C41H29N5O3/c1-20-16-25-29-12-8-23-6-7-24-9-13-30(43-35(24)34(23)42-29)26-17-21(2)19-28(39(26)48-5)41-45-37-32(49-41)15-11-22-10-14-31-36(33(22)37)44-40(46(31)3)27(18-20)38(25)47-4/h6-19H,1-5H3
InChIKeySISSBNYTCARGRK-UHFFFAOYSA-N
XLogP9.77
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene?
The IUPAC name of 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene (CID 58060930) is 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene.
What is the SMILES notation for 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene?
The canonical SMILES for 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene is COc1c2cc(C)cc1c1nc3c(ccc4ccc5c(nc(c6cc(C)cc(c6OC)c6ccc7ccc8ccc2nc8c7n6)n5C)c43)o1.
What is the InChIKey of 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene?
The InChIKey is SISSBNYTCARGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5O3/c1-20-16-25-29-12-8-23-6-7-24-9-13-30(43-35(24)34(23)42-29)26-17-21(2)19-28(39(26)48-5)41-45-37-32(49-41)15-11-22-10-14-31-36(33(22)37)44-40(46(31)3)27(18-20)38(25)47-4/h6-19H,1-5H3.
What are the key properties of 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene?
38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene has a molecular weight of 639.72 g/mol, XLogP of 9.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 38,42-dimethoxy-4,22,41-trimethyl-39-oxa-8,18,34,37,41-pentazadecacyclo[23.8.4.12,6.17,10.19,13.116,19.120,24.028,36.031,35.017,40]dotetraconta-1(34),2(42),3,5,7,9,11,13(40),14,16,18,20,22,24(38),25(37),26,28(36),29,31(35),32-icosaene is sourced from PubChem (CID 58060930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).