8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene

About 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene

8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene (PubChem CID 164941314) has the molecular formula C82H55BN4 and a molecular weight of 1107.18 g/mol. Its IUPAC name is 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene.

Molecular Properties

Compound Name	8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene
PubChem CID	164941314
Molecular Formula	C82H55BN4
Molecular Weight	1107.18 g/mol
Exact Mass	1106.45
IUPAC Name	8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene
SMILES	c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc3c54)c2)cc1
InChI	InChI=1S/C82H55BN4/c1-9-25-56(26-10-1)64-41-43-73-77(51-64)86(71-47-66(58-29-13-3-14-30-58)45-67(48-71)59-31-15-4-16-32-59)79-53-70(82-84-75(62-37-21-7-22-38-62)55-76(85-82)63-39-23-8-24-40-63)54-80-81(79)83(73)74-44-42-65(57-27-11-2-12-28-57)52-78(74)87(80)72-49-68(60-33-17-5-18-34-60)46-69(50-72)61-35-19-6-20-36-61/h1-55H
InChIKey	IUDIEHWPONBLJB-UHFFFAOYSA-N
XLogP	19.56
TPSA	32.26 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.18
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene?

The IUPAC name of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene (CID 164941314) is 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc3c54)c2)cc1.

What is the InChIKey of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene?

The InChIKey is IUDIEHWPONBLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H55BN4/c1-9-25-56(26-10-1)64-41-43-73-77(51-64)86(71-47-66(58-29-13-3-14-30-58)45-67(48-71)59-31-15-4-16-32-59)79-53-70(82-84-75(62-37-21-7-22-38-62)55-76(85-82)63-39-23-8-24-40-63)54-80-81(79)83(73)74-44-42-65(57-27-11-2-12-28-57)52-78(74)87(80)72-49-68(60-33-17-5-18-34-60)46-69(50-72)61-35-19-6-20-36-61/h1-55H.

What are the key properties of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene?

8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene has a molecular weight of 1107.18 g/mol, XLogP of 19.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-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(20),16,18-nonaene is sourced from PubChem (CID 164941314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).