2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene

C37H24BN7 — CID 155614072

IUPAC2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2ncc3c(n2)-c2cncc4c2B(N3c2ccccc2)N(c2ccccc2)c2cnc(-c3ccccc3)nc2-4)cc1
InChIInChI=1S/C37H24BN7/c1-5-13-25(14-6-1)36-40-23-31-34(42-36)29-21-39-22-30-33(29)38(44(31)27-17-9-3-10-18-27)45(28-19-11-4-12-20-28)32-24-41-37(43-35(30)32)26-15-7-2-8-16-26/h1-24H
InChIKeyCXZYUUVAGNRAKN-UHFFFAOYSA-N
MW577.46 g/mol
LogP7.33
Rot. Bonds4

About 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene

2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene (PubChem CID 155614072) has the molecular formula C37H24BN7 and a molecular weight of 577.46 g/mol. Its IUPAC name is 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
PubChem CID155614072
Molecular FormulaC37H24BN7
Molecular Weight577.46 g/mol
Exact Mass577.22
IUPAC Name2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2ncc3c(n2)-c2cncc4c2B(N3c2ccccc2)N(c2ccccc2)c2cnc(-c3ccccc3)nc2-4)cc1
InChIInChI=1S/C37H24BN7/c1-5-13-25(14-6-1)36-40-23-31-34(42-36)29-21-39-22-30-33(29)38(44(31)27-17-9-3-10-18-27)45(28-19-11-4-12-20-28)32-24-41-37(43-35(30)32)26-15-7-2-8-16-26/h1-24H
InChIKeyCXZYUUVAGNRAKN-UHFFFAOYSA-N
XLogP7.33
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene (CID 155614072) is 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene is c1ccc(-c2ncc3c(n2)-c2cncc4c2B(N3c2ccccc2)N(c2ccccc2)c2cnc(-c3ccccc3)nc2-4)cc1.
What is the InChIKey of 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The InChIKey is CXZYUUVAGNRAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BN7/c1-5-13-25(14-6-1)36-40-23-31-34(42-36)29-21-39-22-30-33(29)38(44(31)27-17-9-3-10-18-27)45(28-19-11-4-12-20-28)32-24-41-37(43-35(30)32)26-15-7-2-8-16-26/h1-24H.
What are the key properties of 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene has a molecular weight of 577.46 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 155614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).