5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C32H21BN2O2 — CID 163713438

IUPAC5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)CC5)ncc1B3c1cnc(-c3ccc4c(c3)CC4)cc1O2
InChIInChI=1S/C32H21BN2O2/c1-2-28-32-29(3-1)37-31-15-27(23-11-7-19-5-9-21(19)13-23)35-17-25(31)33(32)24-16-34-26(14-30(24)36-28)22-10-6-18-4-8-20(18)12-22/h1-3,6-7,10-17H,4-5,8-9H2
InChIKeyKLGPXENTDDPMMI-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.74
Rot. Bonds2

About 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 163713438) has the molecular formula C32H21BN2O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID163713438
Molecular FormulaC32H21BN2O2
Molecular Weight476.34 g/mol
Exact Mass476.17
IUPAC Name5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)CC5)ncc1B3c1cnc(-c3ccc4c(c3)CC4)cc1O2
InChIInChI=1S/C32H21BN2O2/c1-2-28-32-29(3-1)37-31-15-27(23-11-7-19-5-9-21(19)13-23)35-17-25(31)33(32)24-16-34-26(14-30(24)36-28)22-10-6-18-4-8-20(18)12-22/h1-3,6-7,10-17H,4-5,8-9H2
InChIKeyKLGPXENTDDPMMI-UHFFFAOYSA-N
XLogP4.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 163713438) is 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)CC5)ncc1B3c1cnc(-c3ccc4c(c3)CC4)cc1O2.
What is the InChIKey of 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is KLGPXENTDDPMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BN2O2/c1-2-28-32-29(3-1)37-31-15-27(23-11-7-19-5-9-21(19)13-23)35-17-25(31)33(32)24-16-34-26(14-30(24)36-28)22-10-6-18-4-8-20(18)12-22/h1-3,6-7,10-17H,4-5,8-9H2.
What are the key properties of 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 476.34 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 163713438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).