3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C101H81B3N6 — CID 164840900

About 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 164840900) has the molecular formula C101H81B3N6 and a molecular weight of 1411.24 g/mol. Its IUPAC name is 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 164840900
• Molecular Formula: C101H81B3N6
• Molecular Weight: 1411.24 g/mol
• Exact Mass: 1410.68
• IUPAC Name: 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4c2cccc4N(c2ccc(C)cc2)c2cccc(C(C)(c4cccc5c4B4c6cc(C)ccc6N(c6ccc(C)cc6)c6cccc(c64)N5c4ccc(C)cc4)c4cccc5c4B4c6cc(C)ccc6N(c6ccc(C)cc6)c6cccc(c64)N5c4ccc(C)cc4)c23)cc1
• InChI: InChI=1S/C101H81B3N6/c1-62-29-44-71(45-30-62)105-83-56-41-68(7)59-80(83)102-95-77(17-11-20-86(95)108(74-50-35-65(4)36-51-74)92-26-14-23-89(105)98(92)102)101(10,78-18-12-21-87-96(78)103-81-60-69(8)42-57-84(81)106(72-46-31-63(2)32-47-72)90-24-15-27-93(99(90)103)109(87)75-52-37-66(5)38-53-75)79-19-13-22-88-97(79)104-82-61-70(9)43-58-85(82)107(73-48-33-64(3)34-49-73)91-25-16-28-94(100(91)104)110(88)76-54-39-67(6)40-55-76/h11-61H,1-10H3
• InChIKey: VKRGRFJJRIIICA-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.24
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 164840900) is 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is Cc1ccc(N2c3ccc(C)cc3B3c4c2cccc4N(c2ccc(C)cc2)c2cccc(C(C)(c4cccc5c4B4c6cc(C)ccc6N(c6ccc(C)cc6)c6cccc(c64)N5c4ccc(C)cc4)c4cccc5c4B4c6cc(C)ccc6N(c6ccc(C)cc6)c6cccc(c64)N5c4ccc(C)cc4)c23)cc1.

What is the InChIKey of 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is VKRGRFJJRIIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H81B3N6/c1-62-29-44-71(45-30-62)105-83-56-41-68(7)59-80(83)102-95-77(17-11-20-86(95)108(74-50-35-65(4)36-51-74)92-26-14-23-89(105)98(92)102)101(10,78-18-12-21-87-96(78)103-81-60-69(8)42-57-84(81)106(72-46-31-63(2)32-47-72)90-24-15-27-93(99(90)103)109(87)75-52-37-66(5)38-53-75)79-19-13-22-88-97(79)104-82-61-70(9)43-58-85(82)107(73-48-33-64(3)34-49-73)91-25-16-28-94(100(91)104)110(88)76-54-39-67(6)40-55-76/h11-61H,1-10H3.

What are the key properties of 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1411.24 g/mol, XLogP of 20.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-bis[18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-yl]ethyl]-18-methyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 164840900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).