5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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

5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 168845264) has the molecular formula C59H55BN2 and a molecular weight of 802.92 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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	5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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	168845264
Molecular Formula	C59H55BN2
Molecular Weight	802.92 g/mol
Exact Mass	802.45
IUPAC Name	5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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	CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)c5ccccc5)cc2c43)c1
InChI	InChI=1S/C59H55BN2/c1-57(2,3)45-27-19-29-49(36-45)62-53-37-46(58(4,5)6)31-33-51(53)60-50-32-30-43(41-22-14-10-15-23-41)35-52(50)61(48-28-18-24-42(34-48)40-20-12-9-13-21-40)54-38-47(39-55(62)56(54)60)59(7,8)44-25-16-11-17-26-44/h9-39H,1-8H3
InChIKey	FTOIZLYPGXSFLA-UHFFFAOYSA-N
XLogP	14.02
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 168845264) is 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)c5ccccc5)cc2c43)c1.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 FTOIZLYPGXSFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2/c1-57(2,3)45-27-19-29-49(36-45)62-53-37-46(58(4,5)6)31-33-51(53)60-50-32-30-43(41-22-14-10-15-23-41)35-52(50)61(48-28-18-24-42(34-48)40-20-12-9-13-21-40)54-38-47(39-55(62)56(54)60)59(7,8)44-25-16-11-17-26-44/h9-39H,1-8H3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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?

5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 802.92 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-yl)-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 168845264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).