C198H126N8O2 — CID 163802032
2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;7-N,19-N-diphenyl-7-N,19-N-bis(9-phenylcarbazol-2-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole;12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163802032) has the molecular formula C198H126N8O2 and a molecular weight of 2649.24 g/mol. Its IUPAC name is 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;7-N,19-N-diphenyl-7-N,19-N-bis(9-phenylcarbazol-2-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole;12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
| Compound Name | 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;7-N,19-N-diphenyl-7-N,19-N-bis(9-phenylcarbazol-2-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole;12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene |
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| PubChem CID | 163802032 |
| Molecular Formula | C198H126N8O2 |
| Molecular Weight | 2649.24 g/mol |
| Exact Mass | 2647.00 |
| IUPAC Name | 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;7-N,19-N-diphenyl-7-N,19-N-bis(9-phenylcarbazol-2-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole;12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene |
| SMILES | c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccccc23)cc1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1.c1ccc(N(c2ccc3c(c2)oc2cc4cc5c(cc4cc23)oc2cc(N(c3ccccc3)c3ccc4c6ccccc6n(-c6ccccc6)c4c3)ccc25)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1 |
| InChI | InChI=1S/C70H44N4O2.C46H29N.C44H28N2.C38H25N/c1-5-17-47(18-6-1)71(51-29-33-57-55-25-13-15-27-63(55)73(65(57)41-51)49-21-9-3-10-22-49)53-31-35-59-61-37-45-40-68-62(38-46(45)39-67(61)75-69(59)43-53)60-36-32-54(44-70(60)76-68)72(48-19-7-2-8-20-48)52-30-34-58-56-26-14-16-28-64(56)74(66(58)42-52)50-23-11-4-12-24-50;1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-26-34(27-23-33)47-41-28-24-30-12-4-6-16-35(30)45(41)46-36-17-7-5-13-31(36)25-29-42(46)47;1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-2-11-30(12-3-1)39-37-17-9-8-16-34(37)36-24-28(22-23-38(36)39)26-18-20-27(21-19-26)35-25-29-10-4-5-13-31(29)32-14-6-7-15-33(32)35/h1-44H;1-29H;1-28H;1-25H |
| InChIKey | NFVIJIQTUREQIK-UHFFFAOYSA-N |
| XLogP | 54.68 |
| TPSA | 78.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 208 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2649.24 |
| LogP ≤ 5 | 54.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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