3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
C52H35NO — CID 166031670
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
SMILESCc1ccc(-c2ccccc2)cc1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(-c4ccccc4)cc2cc1-3)c1c(C)ccc2c1oc1ccccc12
InChIInChI=1S/C52H35NO/c1-32-17-19-39(35-13-7-4-8-14-35)31-49(32)53(51-33(2)18-24-44-43-15-9-10-16-50(43)54-52(44)51)42-23-22-38-28-46-47-29-40-25-36(34-11-5-3-6-12-34)20-21-37(40)27-45(47)48(46)30-41(38)26-42/h3-31H,1-2H3
InChIKeyBXIIAIWBPDMSRT-UHFFFAOYSA-N
MW689.86 g/mol
LogP14.96
Rot. Bonds5
About 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine (PubChem CID 166031670) has the molecular formula C52H35NO and a molecular weight of 689.86 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine.
Molecular Properties
| Compound Name | 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine |
|---|---|
| PubChem CID | 166031670 |
| Molecular Formula | C52H35NO |
| Molecular Weight | 689.86 g/mol |
| Exact Mass | 689.27 |
| IUPAC Name | 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine |
| SMILES | Cc1ccc(-c2ccccc2)cc1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(-c4ccccc4)cc2cc1-3)c1c(C)ccc2c1oc1ccccc12 |
| InChI | InChI=1S/C52H35NO/c1-32-17-19-39(35-13-7-4-8-14-35)31-49(32)53(51-33(2)18-24-44-43-15-9-10-16-50(43)54-52(44)51)42-23-22-38-28-46-47-29-40-25-36(34-11-5-3-6-12-34)20-21-37(40)27-45(47)48(46)30-41(38)26-42/h3-31H,1-2H3 |
| InChIKey | BXIIAIWBPDMSRT-UHFFFAOYSA-N |
| XLogP | 14.96 |
| TPSA | 16.38 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 689.86 |
| LogP ≤ 5 | 14.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Frequently Asked Questions
What is the IUPAC name of 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine?
The IUPAC name of 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine (CID 166031670) is 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine.
What is the SMILES notation for 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine?
The canonical SMILES for 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine is Cc1ccc(-c2ccccc2)cc1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(-c4ccccc4)cc2cc1-3)c1c(C)ccc2c1oc1ccccc12.
What is the InChIKey of 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine?
The InChIKey is BXIIAIWBPDMSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NO/c1-32-17-19-39(35-13-7-4-8-14-35)31-49(32)53(51-33(2)18-24-44-43-15-9-10-16-50(43)54-52(44)51)42-23-22-38-28-46-47-29-40-25-36(34-11-5-3-6-12-34)20-21-37(40)27-45(47)48(46)30-41(38)26-42/h3-31H,1-2H3.
What are the key properties of 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine?
3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine has a molecular weight of 689.86 g/mol, XLogP of 14.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-5-phenylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine is sourced from PubChem (CID 166031670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166031670 — identifiers, structure, computed properties (public domain)
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