6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene

C34H17N5O — CID 146651894

IUPAC6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene
SMILESc1ccc2c(c1)oc1c2ccc2c1nc1n2c2cccc3c2n1c1nc2c4ccccc4c4ccccc4c2n31
InChIInChI=1S/C34H17N5O/c1-3-11-21-18(8-1)19-9-2-4-12-22(19)30-28(21)35-34-38(30)26-14-7-13-25-31(26)39(34)33-36-29-24(37(25)33)17-16-23-20-10-5-6-15-27(20)40-32(23)29/h1-17H
InChIKeyBXSKNWKNFXUCSI-UHFFFAOYSA-N
MW511.54 g/mol
LogP8.34
Rot. Bonds

About 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene

6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene (PubChem CID 146651894) has the molecular formula C34H17N5O and a molecular weight of 511.54 g/mol. Its IUPAC name is 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene.

Molecular Properties

Compound Name6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene
PubChem CID146651894
Molecular FormulaC34H17N5O
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC Name6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene
SMILESc1ccc2c(c1)oc1c2ccc2c1nc1n2c2cccc3c2n1c1nc2c4ccccc4c4ccccc4c2n31
InChIInChI=1S/C34H17N5O/c1-3-11-21-18(8-1)19-9-2-4-12-22(19)30-28(21)35-34-38(30)26-14-7-13-25-31(26)39(34)33-36-29-24(37(25)33)17-16-23-20-10-5-6-15-27(20)40-32(23)29/h1-17H
InChIKeyBXSKNWKNFXUCSI-UHFFFAOYSA-N
XLogP8.34
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene with MolForge

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Related Compounds

6,33-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.07,12.018,39.023,38.024,36.026,34.027,32]nonatriaconta-2,4(16),5(13),7,9,11,14,18(39),19,21,24(36),25,27,29,31,34,37-heptadecaene
CID 146651899
7,26-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene
CID 146652530
[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[3-(17-carbazol-9-yl-3-oxa-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]-diphenylsilane
CID 176725053
12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene
CID 146652406
1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene
CID 146652400
11-(2-dibenzofuran-4-ylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzo[f][1,10]phenanthroline
CID 138463130
4-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140923359
12-dibenzofuran-1-yl-5-dibenzofuran-4-ylindolo[3,2-c]carbazole
CID 168744311
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 129128192
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
12-(9-pyrimidin-2-ylcarbazol-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 118502599

Frequently Asked Questions

What is the IUPAC name of 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene?
The IUPAC name of 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene (CID 146651894) is 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene.
What is the SMILES notation for 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene?
The canonical SMILES for 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene is c1ccc2c(c1)oc1c2ccc2c1nc1n2c2cccc3c2n1c1nc2c4ccccc4c4ccccc4c2n31.
What is the InChIKey of 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene?
The InChIKey is BXSKNWKNFXUCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N5O/c1-3-11-21-18(8-1)19-9-2-4-12-22(19)30-28(21)35-34-38(30)26-14-7-13-25-31(26)39(34)33-36-29-24(37(25)33)17-16-23-20-10-5-6-15-27(20)40-32(23)29/h1-17H.
What are the key properties of 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene?
6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene has a molecular weight of 511.54 g/mol, XLogP of 8.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene is sourced from PubChem (CID 146651894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).