23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine
C106H90B2N6O — CID 159613563
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine
SMILESCc1cc2c3c(c1)N1c4ccccc4C(C)(CCC(C)(C)c4ccc(N5c6ccccc6B6C7=C8c9c(cccc9C(C)(C)c9ccccc9N8c8cc(N(c9ccccc9)c9ccccc9)cc5c86)C7(C)C)cc4)c4cccc5oc(c1c45)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C106H90B2N6O/c1-67-62-89-97-90(63-67)114-86-47-28-25-41-79(86)106(11,82-44-31-49-93-95(82)99(114)101(115-93)108(97)84-59-58-76(109(70-32-16-12-17-33-70)71-34-18-13-19-35-71)64-88(84)112(89)75-54-50-68(51-55-75)102(2,3)4)61-60-103(5,6)69-52-56-74(57-53-69)111-87-48-29-26-45-83(87)107-96-91(111)65-77(110(72-36-20-14-21-37-72)73-38-22-15-23-39-73)66-92(96)113-85-46-27-24-40-78(85)104(7,8)80-42-30-43-81-94(80)98(113)100(107)105(81,9)10/h12-59,62-66H,60-61H2,1-11H3
InChIKeyMMZVLLPSTHOZCW-UHFFFAOYSA-N
MW1485.55 g/mol
LogP24.86
Rot. Bonds12
About 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine
23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine (PubChem CID 159613563) has the molecular formula C106H90B2N6O and a molecular weight of 1485.55 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine.
Molecular Properties
| Compound Name | 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine |
|---|---|
| PubChem CID | 159613563 |
| Molecular Formula | C106H90B2N6O |
| Molecular Weight | 1485.55 g/mol |
| Exact Mass | 1484.74 |
| IUPAC Name | 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine |
| SMILES | Cc1cc2c3c(c1)N1c4ccccc4C(C)(CCC(C)(C)c4ccc(N5c6ccccc6B6C7=C8c9c(cccc9C(C)(C)c9ccccc9N8c8cc(N(c9ccccc9)c9ccccc9)cc5c86)C7(C)C)cc4)c4cccc5oc(c1c45)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1 |
| InChI | InChI=1S/C106H90B2N6O/c1-67-62-89-97-90(63-67)114-86-47-28-25-41-79(86)106(11,82-44-31-49-93-95(82)99(114)101(115-93)108(97)84-59-58-76(109(70-32-16-12-17-33-70)71-34-18-13-19-35-71)64-88(84)112(89)75-54-50-68(51-55-75)102(2,3)4)61-60-103(5,6)69-52-56-74(57-53-69)111-87-48-29-26-45-83(87)107-96-91(111)65-77(110(72-36-20-14-21-37-72)73-38-22-15-23-39-73)66-92(96)113-85-46-27-24-40-78(85)104(7,8)80-42-30-43-81-94(80)98(113)100(107)105(81,9)10/h12-59,62-66H,60-61H2,1-11H3 |
| InChIKey | MMZVLLPSTHOZCW-UHFFFAOYSA-N |
| XLogP | 24.86 |
| TPSA | 32.58 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1485.55 |
| LogP ≤ 5 | 24.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine?
The IUPAC name of 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine (CID 159613563) is 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine.
What is the SMILES notation for 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine?
The canonical SMILES for 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine is Cc1cc2c3c(c1)N1c4ccccc4C(C)(CCC(C)(C)c4ccc(N5c6ccccc6B6C7=C8c9c(cccc9C(C)(C)c9ccccc9N8c8cc(N(c9ccccc9)c9ccccc9)cc5c86)C7(C)C)cc4)c4cccc5oc(c1c45)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine?
The InChIKey is MMZVLLPSTHOZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H90B2N6O/c1-67-62-89-97-90(63-67)114-86-47-28-25-41-79(86)106(11,82-44-31-49-93-95(82)99(114)101(115-93)108(97)84-59-58-76(109(70-32-16-12-17-33-70)71-34-18-13-19-35-71)64-88(84)112(89)75-54-50-68(51-55-75)102(2,3)4)61-60-103(5,6)69-52-56-74(57-53-69)111-87-48-29-26-45-83(87)107-96-91(111)65-77(110(72-36-20-14-21-37-72)73-38-22-15-23-39-73)66-92(96)113-85-46-27-24-40-78(85)104(7,8)80-42-30-43-81-94(80)98(113)100(107)105(81,9)10/h12-59,62-66H,60-61H2,1-11H3.
What are the key properties of 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine?
23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine has a molecular weight of 1485.55 g/mol, XLogP of 24.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(4-tert-butylphenyl)-10,20-dimethyl-10-[3-methyl-3-[4-[10,10,31,31-tetramethyl-20-(N-phenylanilino)-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24,26,28-tridecaen-23-yl]phenyl]butyl]-N,N-diphenyl-31-oxa-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaen-26-amine is sourced from PubChem (CID 159613563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159613563 — identifiers, structure, computed properties (public domain)
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