4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

C115H104B2N6 — CID 174024137

About 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (PubChem CID 174024137) has the molecular formula C115H104B2N6 and a molecular weight of 1591.76 g/mol. Its IUPAC name is 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• PubChem CID: 174024137
• Molecular Formula: C115H104B2N6
• Molecular Weight: 1591.76 g/mol
• Exact Mass: 1590.85
• IUPAC Name: 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccc(C)c(CC(C)(C)c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(N(c8ccccc8)c8ccccc8)cc(c75)N6c5ccc(C(C)(C)C)cc5)c4)c4cccc2c43)cc1
• InChI: InChI=1S/C115H104B2N6/c1-76-38-52-92(53-39-76)120-102-65-40-77(2)68-99(102)116-98-64-63-96(118(90-55-42-81(43-56-90)79-28-19-15-20-29-79)91-57-44-82(45-58-91)80-30-21-16-22-31-80)72-107(98)123(106-37-27-36-105(120)110(106)116)95-54-41-78(3)83(69-95)75-115(13,14)87-51-67-104-101(71-87)117-100-70-86(114(10,11)12)50-66-103(100)121(93-59-46-84(47-60-93)112(4,5)6)108-73-97(119(88-32-23-17-24-33-88)89-34-25-18-26-35-89)74-109(111(108)117)122(104)94-61-48-85(49-62-94)113(7,8)9/h15-74H,75H2,1-14H3
• InChIKey: UPXQVBZJROYKIX-UHFFFAOYSA-N
• XLogP: 27.46
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.76
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The IUPAC name of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (CID 174024137) is 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccc(C)c(CC(C)(C)c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(N(c8ccccc8)c8ccccc8)cc(c75)N6c5ccc(C(C)(C)C)cc5)c4)c4cccc2c43)cc1.

What is the InChIKey of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The InChIKey is UPXQVBZJROYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H104B2N6/c1-76-38-52-92(53-39-76)120-102-65-40-77(2)68-99(102)116-98-64-63-96(118(90-55-42-81(43-56-90)79-28-19-15-20-29-79)91-57-44-82(45-58-91)80-30-21-16-22-31-80)72-107(98)123(106-37-27-36-105(120)110(106)116)95-54-41-78(3)83(69-95)75-115(13,14)87-51-67-104-101(71-87)117-100-70-86(114(10,11)12)50-66-103(100)121(93-59-46-84(47-60-93)112(4,5)6)108-73-97(119(88-32-23-17-24-33-88)89-34-25-18-26-35-89)74-109(111(108)117)122(104)94-61-48-85(49-62-94)113(7,8)9/h15-74H,75H2,1-14H3.

What are the key properties of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine has a molecular weight of 1591.76 g/mol, XLogP of 27.46, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-18-[2-methyl-1-[2-methyl-5-[18-methyl-14-(4-methylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]phenyl]propan-2-yl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 174024137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).