24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

C33H24BNO — CID 147749669

IUPAC24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
SMILESc1ccc2c(c1)Oc1cc(C34CC5CC6CC(C3)C654)cc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C33H24BNO/c1-3-10-26-22(6-1)23-7-5-9-25-31(23)35(26)27-14-18(32-16-20-12-19-13-21(17-32)33(19,20)32)15-29-30(27)34(25)24-8-2-4-11-28(24)36-29/h1-11,14-15,19-21H,12-13,16-17H2
InChIKeyHBYMCQYTZNYKJS-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.41
Rot. Bonds1

About 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 147749669) has the molecular formula C33H24BNO and a molecular weight of 461.37 g/mol. Its IUPAC name is 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
PubChem CID147749669
Molecular FormulaC33H24BNO
Molecular Weight461.37 g/mol
Exact Mass461.20
IUPAC Name24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
SMILESc1ccc2c(c1)Oc1cc(C34CC5CC6CC(C3)C654)cc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C33H24BNO/c1-3-10-26-22(6-1)23-7-5-9-25-31(23)35(26)27-14-18(32-16-20-12-19-13-21(17-32)33(19,20)32)15-29-30(27)34(25)24-8-2-4-11-28(24)36-29/h1-11,14-15,19-21H,12-13,16-17H2
InChIKeyHBYMCQYTZNYKJS-UHFFFAOYSA-N
XLogP5.41
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The IUPAC name of 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (CID 147749669) is 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.
What is the SMILES notation for 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The canonical SMILES for 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is c1ccc2c(c1)Oc1cc(C34CC5CC6CC(C3)C654)cc3c1B2c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The InChIKey is HBYMCQYTZNYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BNO/c1-3-10-26-22(6-1)23-7-5-9-25-31(23)35(26)27-14-18(32-16-20-12-19-13-21(17-32)33(19,20)32)15-29-30(27)34(25)24-8-2-4-11-28(24)36-29/h1-11,14-15,19-21H,12-13,16-17H2.
What are the key properties of 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 461.37 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 147749669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).