C258H205N5OS3 — CID 163702673
N-(4-dibenzofuran-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 163702673) has the molecular formula C258H205N5OS3 and a molecular weight of 3487.71 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.
| Compound Name | N-(4-dibenzofuran-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine |
|---|---|
| PubChem CID | 163702673 |
| Molecular Formula | C258H205N5OS3 |
| Molecular Weight | 3487.71 g/mol |
| Exact Mass | 3484.53 |
| IUPAC Name | N-(4-dibenzofuran-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine |
| SMILES | c1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.c1ccc(-c2ccccc2N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.c1ccc(-c2ccccc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.c1ccc(-c2ccccc2N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1 |
| InChI | InChI=1S/C52H41NO.3C52H41NS.C50H41N/c1-2-10-36(11-3-1)42-12-5-8-16-49(42)53(40-21-18-35(19-22-40)37-20-25-51-46(31-37)44-14-6-9-17-50(44)54-51)41-23-24-48-45(32-41)43-13-4-7-15-47(43)52(48)38-27-33-26-34(29-38)30-39(52)28-33;1-2-11-35(12-3-1)41-13-5-8-19-49(41)53(39-23-21-36(22-24-39)42-16-10-17-45-44-15-6-9-20-50(44)54-51(42)45)40-25-26-48-46(32-40)43-14-4-7-18-47(43)52(48)37-28-33-27-34(30-37)31-38(52)29-33;1-2-10-36(11-3-1)42-12-5-8-16-49(42)53(40-21-18-35(19-22-40)37-20-25-51-46(31-37)44-14-6-9-17-50(44)54-51)41-23-24-48-45(32-41)43-13-4-7-15-47(43)52(48)38-27-33-26-34(29-38)30-39(52)28-33;1-2-10-36(11-3-1)42-12-5-8-16-49(42)53(40-21-18-35(19-22-40)37-20-24-45-44-14-6-9-17-50(44)54-51(45)31-37)41-23-25-48-46(32-41)43-13-4-7-15-47(43)52(48)38-27-33-26-34(29-38)30-39(52)28-33;1-2-12-36(13-3-1)44-19-7-9-23-49(44)51(40-17-10-16-37(31-40)43-21-11-15-35-14-4-5-18-42(35)43)41-24-25-48-46(32-41)45-20-6-8-22-47(45)50(48)38-27-33-26-34(29-38)30-39(50)28-33/h1-25,31-34,38-39H,26-30H2;1-26,32-34,37-38H,27-31H2;2*1-25,31-34,38-39H,26-30H2;1-25,31-34,38-39H,26-30H2 |
| InChIKey | KCKDSQSZQZMQHO-UHFFFAOYSA-N |
| XLogP | 71.22 |
| TPSA | 29.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 267 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3487.71 |
| LogP ≤ 5 | 71.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |