C228H182N4 — CID 159380043
9-cyclohexa-1,5-dien-1-yl-9-phenylfluorene;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-3'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-4'-amine;N-(1-spiro[cyclohexane-1,1'-indene]-2'-ylbut-3-enyl)-8a,9-dihydrophenanthren-2-amine (PubChem CID 159380043) has the molecular formula C228H182N4 and a molecular weight of 2977.99 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-9-phenylfluorene;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-3'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-4'-amine;N-(1-spiro[cyclohexane-1,1'-indene]-2'-ylbut-3-enyl)-8a,9-dihydrophenanthren-2-amine.
| Compound Name | 9-cyclohexa-1,5-dien-1-yl-9-phenylfluorene;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-3'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-4'-amine;N-(1-spiro[cyclohexane-1,1'-indene]-2'-ylbut-3-enyl)-8a,9-dihydrophenanthren-2-amine |
|---|---|
| PubChem CID | 159380043 |
| Molecular Formula | C228H182N4 |
| Molecular Weight | 2977.99 g/mol |
| Exact Mass | 2975.44 |
| IUPAC Name | 9-cyclohexa-1,5-dien-1-yl-9-phenylfluorene;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-3'-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenanthren-2-ylspiro[cyclohexane-1,9'-fluorene]-4'-amine;N-(1-spiro[cyclohexane-1,1'-indene]-2'-ylbut-3-enyl)-8a,9-dihydrophenanthren-2-amine |
| SMILES | C1=CC(C2(c3ccccc3)c3ccccc3-c3ccccc32)=CCC1.C=CCC(Nc1ccc2c(c1)=CCC1C=CC=CC=21)C1=Cc2ccccc2C12CCCCC2.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)-c4ccccc4C54CCCCC4)c4ccc5c(ccc6ccccc65)c4)cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4ccc5c(ccc6ccccc65)c4)cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4cccc5c4-c4ccccc4C54CCCCC4)cc32)cc1 |
| InChI | InChI=1S/3C57H43N.C32H33N.C25H20/c1-4-18-41(19-5-1)57(42-20-6-2-7-21-42)51-26-13-10-23-47(51)48-34-32-44(38-53(48)57)58(43-31-33-46-40(37-43)30-29-39-17-8-9-22-45(39)46)54-28-16-27-52-55(54)49-24-11-12-25-50(49)56(52)35-14-3-15-36-56;1-4-17-41(18-5-1)57(42-19-6-2-7-20-42)54-25-13-11-22-48(54)50-32-29-45(38-55(50)57)58(43-28-31-47-40(36-43)27-26-39-16-8-9-21-46(39)47)44-30-33-53-51(37-44)49-23-10-12-24-52(49)56(53)34-14-3-15-35-56;1-4-17-41(18-5-1)57(42-19-6-2-7-20-42)53-25-13-11-23-49(53)51-33-30-45(38-55(51)57)58(43-28-31-47-40(36-43)27-26-39-16-8-9-21-46(39)47)44-29-32-50-48-22-10-12-24-52(48)56(54(50)37-44)34-14-3-15-35-56;1-2-10-31(30-22-25-12-5-7-14-29(25)32(30)19-8-3-9-20-32)33-26-17-18-28-24(21-26)16-15-23-11-4-6-13-27(23)28;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25/h1-2,4-13,16-34,37-38H,3,14-15,35-36H2;2*1-2,4-13,16-33,36-38H,3,14-15,34-35H2;2,4-7,11-14,16-18,21-23,31,33H,1,3,8-10,15,19-20H2;1,3-5,7-18H,2,6H2 |
| InChIKey | LKUFZVHXTSMLQZ-UHFFFAOYSA-N |
| XLogP | 57.87 |
| TPSA | 21.75 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 232 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2977.99 |
| LogP ≤ 5 | 57.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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