N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine
C62H43NO4 — CID 155088734
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine
SMILESCc1ccc(N(c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c(C)c1
InChIInChI=1S/C62H43NO4/c1-32-23-28-44(33(2)29-32)63(45-30-42-53(51-38-17-9-13-21-49(38)66-59(45)51)55-40(61(42,3)4)26-24-36-34-15-7-11-19-47(34)64-57(36)55)46-31-43-54(52-39-18-10-14-22-50(39)67-60(46)52)56-41(62(43,5)6)27-25-37-35-16-8-12-20-48(35)65-58(37)56/h7-31H,1-6H3
InChIKeyAYTYRAQEAUEWFQ-UHFFFAOYSA-N
MW866.03 g/mol
LogP17.98
Rot. Bonds3
About N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine
N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine (PubChem CID 155088734) has the molecular formula C62H43NO4 and a molecular weight of 866.03 g/mol. Its IUPAC name is N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine.
Molecular Properties
| Compound Name | N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine |
|---|---|
| PubChem CID | 155088734 |
| Molecular Formula | C62H43NO4 |
| Molecular Weight | 866.03 g/mol |
| Exact Mass | 865.32 |
| IUPAC Name | N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine |
| SMILES | Cc1ccc(N(c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c(C)c1 |
| InChI | InChI=1S/C62H43NO4/c1-32-23-28-44(33(2)29-32)63(45-30-42-53(51-38-17-9-13-21-49(38)66-59(45)51)55-40(61(42,3)4)26-24-36-34-15-7-11-19-47(34)64-57(36)55)46-31-43-54(52-39-18-10-14-22-50(39)67-60(46)52)56-41(62(43,5)6)27-25-37-35-16-8-12-20-48(35)65-58(37)56/h7-31H,1-6H3 |
| InChIKey | AYTYRAQEAUEWFQ-UHFFFAOYSA-N |
| XLogP | 17.98 |
| TPSA | 55.80 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 866.03 |
| LogP ≤ 5 | 17.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The IUPAC name of N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine (CID 155088734) is N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine.
What is the SMILES notation for N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The canonical SMILES for N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine is Cc1ccc(N(c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c2cc3c(c4c2oc2ccccc24)-c2c(ccc4c2oc2ccccc24)C3(C)C)c(C)c1.
What is the InChIKey of N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The InChIKey is AYTYRAQEAUEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43NO4/c1-32-23-28-44(33(2)29-32)63(45-30-42-53(51-38-17-9-13-21-49(38)66-59(45)51)55-40(61(42,3)4)26-24-36-34-15-7-11-19-47(34)64-57(36)55)46-31-43-54(52-39-18-10-14-22-50(39)67-60(46)52)56-41(62(43,5)6)27-25-37-35-16-8-12-20-48(35)65-58(37)56/h7-31H,1-6H3.
What are the key properties of N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine?
N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine has a molecular weight of 866.03 g/mol, XLogP of 17.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine is sourced from PubChem (CID 155088734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155088734 — identifiers, structure, computed properties (public domain)
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