5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene

C24H15BN4O2 — CID 156627468

IUPAC5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
SMILESc1ccc(-n2cnc3c2Oc2cccc4c2B3c2ncn(-c3ccccc3)c2O4)cc1
InChIInChI=1S/C24H15BN4O2/c1-3-8-16(9-4-1)28-14-26-21-23(28)30-18-12-7-13-19-20(18)25(21)22-24(31-19)29(15-27-22)17-10-5-2-6-11-17/h1-15H
InChIKeyHOMWZLLDHXJNEY-UHFFFAOYSA-N
MW402.22 g/mol
LogP2.79
Rot. Bonds2

About 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene

5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene (PubChem CID 156627468) has the molecular formula C24H15BN4O2 and a molecular weight of 402.22 g/mol. Its IUPAC name is 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene.

Molecular Properties

Compound Name5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
PubChem CID156627468
Molecular FormulaC24H15BN4O2
Molecular Weight402.22 g/mol
Exact Mass402.13
IUPAC Name5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
SMILESc1ccc(-n2cnc3c2Oc2cccc4c2B3c2ncn(-c3ccccc3)c2O4)cc1
InChIInChI=1S/C24H15BN4O2/c1-3-8-16(9-4-1)28-14-26-21-23(28)30-18-12-7-13-19-20(18)25(21)22-24(31-19)29(15-27-22)17-10-5-2-6-11-17/h1-15H
InChIKeyHOMWZLLDHXJNEY-UHFFFAOYSA-N
XLogP2.79
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?
The IUPAC name of 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene (CID 156627468) is 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene.
What is the SMILES notation for 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?
The canonical SMILES for 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene is c1ccc(-n2cnc3c2Oc2cccc4c2B3c2ncn(-c3ccccc3)c2O4)cc1.
What is the InChIKey of 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?
The InChIKey is HOMWZLLDHXJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BN4O2/c1-3-8-16(9-4-1)28-14-26-21-23(28)30-18-12-7-13-19-20(18)25(21)22-24(31-19)29(15-27-22)17-10-5-2-6-11-17/h1-15H.
What are the key properties of 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?
5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene has a molecular weight of 402.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene is sourced from PubChem (CID 156627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).