11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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

11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 174083658) has the molecular formula C94H80BN3 and a molecular weight of 1262.51 g/mol. Its IUPAC name is 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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	11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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	174083658
Molecular Formula	C94H80BN3
Molecular Weight	1262.51 g/mol
Exact Mass	1261.64
IUPAC Name	11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(N5C6CC7CC(C6)C5C7)cc(c42)N3c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChI	InChI=1S/C94H80BN3/c1-93(2,3)75-43-37-64(38-44-75)70-41-47-85-83(57-70)95-84-58-71(65-39-45-76(46-40-65)94(4,5)6)42-48-86(84)98(92-81(68-33-21-11-22-34-68)55-73(63-27-15-8-16-28-63)56-82(92)69-35-23-12-24-36-69)89-60-78(96-77-50-61-49-74(52-77)87(96)51-61)59-88(90(89)95)97(85)91-79(66-29-17-9-18-30-66)53-72(62-25-13-7-14-26-62)54-80(91)67-31-19-10-20-32-67/h7-48,53-61,74,77,87H,49-52H2,1-6H3
InChIKey	XOYIRDMYJHUCLD-UHFFFAOYSA-N
XLogP	23.08
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.51
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 174083658) is 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(N5C6CC7CC(C6)C5C7)cc(c42)N3c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.

What is the InChIKey of 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 XOYIRDMYJHUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H80BN3/c1-93(2,3)75-43-37-64(38-44-75)70-41-47-85-83(57-70)95-84-58-71(65-39-45-76(46-40-65)94(4,5)6)42-48-86(84)98(92-81(68-33-21-11-22-34-68)55-73(63-27-15-8-16-28-63)56-82(92)69-35-23-12-24-36-69)89-60-78(96-77-50-61-49-74(52-77)87(96)51-61)59-88(90(89)95)97(85)91-79(66-29-17-9-18-30-66)53-72(62-25-13-7-14-26-62)54-80(91)67-31-19-10-20-32-67/h7-48,53-61,74,77,87H,49-52H2,1-6H3.

What are the key properties of 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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?

11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 1262.51 g/mol, XLogP of 23.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-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 174083658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).