4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153317378) has the molecular formula C45H30BN5 and a molecular weight of 651.58 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	153317378
Molecular Formula	C45H30BN5
Molecular Weight	651.58 g/mol
Exact Mass	651.26
IUPAC Name	4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)B3c5ccccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)n2)cc1
InChI	InChI=1S/C45H30BN5/c1-5-16-31(17-6-1)43-47-44(32-18-7-2-8-19-32)49-45(48-43)33-28-29-39-37(30-33)46-36-24-13-14-25-38(36)50(34-20-9-3-10-21-34)40-26-15-27-41(42(40)46)51(39)35-22-11-4-12-23-35/h1-30H
InChIKey	ZBGCXBAMKJQZHV-UHFFFAOYSA-N
XLogP	8.96
TPSA	45.15 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153317378) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)B3c5ccccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)n2)cc1.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is ZBGCXBAMKJQZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BN5/c1-5-16-31(17-6-1)43-47-44(32-18-7-2-8-19-32)49-45(48-43)33-28-29-39-37(30-33)46-36-24-13-14-25-38(36)50(34-20-9-3-10-21-34)40-26-15-27-41(42(40)46)51(39)35-22-11-4-12-23-35/h1-30H.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 651.58 g/mol, XLogP of 8.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153317378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).