2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione

C100H72BN9O8 — CID 174198237

About 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione

2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione (PubChem CID 174198237) has the molecular formula C100H72BN9O8 and a molecular weight of 1538.54 g/mol. Its IUPAC name is 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 174198237
• Molecular Formula: C100H72BN9O8
• Molecular Weight: 1538.54 g/mol
• Exact Mass: 1537.56
• IUPAC Name: 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)-n2c(C)c(C)c5c(N(c6ccc(CN7C(=O)c8ccccc8C7=O)cc6)c6ccc(CN7C(=O)c8ccccc8C7=O)cc6)ccc(c52)B4c2ccc(N(c4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c4c(C)c(C)n-3c24)cc1
• InChI: InChI=1S/C100H72BN9O8/c1-57-23-35-67(36-24-57)108(68-37-25-58(2)26-38-68)73-51-86-90-87(52-73)107-62(6)60(4)89-85(110(71-43-31-65(32-44-71)55-104-97(115)78-19-11-12-20-79(78)98(104)116)72-45-33-66(34-46-72)56-105-99(117)80-21-13-14-22-81(80)100(105)118)50-48-83(92(89)107)101(90)82-47-49-84(88-59(3)61(5)106(86)91(82)88)109(69-39-27-63(28-40-69)53-102-93(111)74-15-7-8-16-75(74)94(102)112)70-41-29-64(30-42-70)54-103-95(113)76-17-9-10-18-77(76)96(103)114/h7-52H,53-56H2,1-6H3
• InChIKey: SNJSGUDGOWLLPL-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 169.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.54
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione (CID 174198237) is 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)-n2c(C)c(C)c5c(N(c6ccc(CN7C(=O)c8ccccc8C7=O)cc6)c6ccc(CN7C(=O)c8ccccc8C7=O)cc6)ccc(c52)B4c2ccc(N(c4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c4c(C)c(C)n-3c24)cc1.

What is the InChIKey of 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is SNJSGUDGOWLLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H72BN9O8/c1-57-23-35-67(36-24-57)108(68-37-25-58(2)26-38-68)73-51-86-90-87(52-73)107-62(6)60(4)89-85(110(71-43-31-65(32-44-71)55-104-97(115)78-19-11-12-20-79(78)98(104)116)72-45-33-66(34-46-72)56-105-99(117)80-21-13-14-22-81(80)100(105)118)50-48-83(92(89)107)101(90)82-47-49-84(88-59(3)61(5)106(86)91(82)88)109(69-39-27-63(28-40-69)53-102-93(111)74-15-7-8-16-75(74)94(102)112)70-41-29-64(30-42-70)54-103-95(113)76-17-9-10-18-77(76)96(103)114/h7-52H,53-56H2,1-6H3.

What are the key properties of 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione?

2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 1538.54 g/mol, XLogP of 18.16, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[19-[4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]anilino]-7,8,16,17-tetramethyl-12-(4-methyl-N-(4-methylphenyl)anilino)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-5-yl]anilino]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 174198237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).