C218H191N5O12-2 — CID 159549704
2-tert-butyl-9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(4-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(5-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-[2-[3-tert-butyl-4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene (PubChem CID 159549704) has the molecular formula C218H191N5O12-2 and a molecular weight of 3072.95 g/mol. Its IUPAC name is 2-tert-butyl-9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(4-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(5-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-[2-[3-tert-butyl-4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene.
| Compound Name | 2-tert-butyl-9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(4-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(5-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-[2-[3-tert-butyl-4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene |
|---|---|
| PubChem CID | 159549704 |
| Molecular Formula | C218H191N5O12-2 |
| Molecular Weight | 3072.95 g/mol |
| Exact Mass | 3070.45 |
| IUPAC Name | 2-tert-butyl-9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(4-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(5-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-[2-[3-tert-butyl-4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene |
| SMILES | C=c1c2ccc(N(C)C)c3cccc(c(=O)n1C(C)(C)C)c32.C=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C(C)(C)C)ccc1C(=O)O.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(C)(C)C)cc1C(=O)O.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34.CN(C)c1ccc(C#Cc2cc(C(C)(C)C)c(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4cc(C(C)(C)C)ccc34)cccc2c1 |
| InChI | InChI=1S/C44H34O2.C34H34N2.C27H21NO.2C25H22O4.C24H20.C20H18.C19H22N2O/c1-44(2,3)33-18-23-42-40(21-16-29-10-8-12-31-26-34(45-4)19-24-36(29)31)38-14-6-7-15-39(38)41(43(42)28-33)22-17-30-11-9-13-32-27-35(46-5)20-25-37(30)32;1-34(2,3)33-24-27(18-12-25-13-19-28(20-14-25)35(4)5)30-10-8-9-11-31(30)32(33)23-17-26-15-21-29(22-16-26)36(6)7;1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4;1-14-5-8-18-21(11-14)29-22-13-16(26)7-10-19(22)23(18)20-12-15(25(2,3)4)6-9-17(20)24(27)28;1-14-5-8-18-21(11-14)29-22-13-16(26)7-10-19(22)23(18)17-9-6-15(25(2,3)4)12-20(17)24(27)28;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-12-13-10-11-16(20(5)6)14-8-7-9-15(17(13)14)18(22)21(12)19(2,3)4/h6-15,18-20,23-28H,1-5H3;8-11,13-16,19-22,24H,1-7H3;5-14H,1H2,2-4H3;2*5-13,26H,1H2,2-4H3,(H,27,28);4-14H,1-3H3;4-12H,1-3H3;7-11H,1H2,2-6H3/p-2 |
| InChIKey | MFFSHXHSBWMAOD-UHFFFAOYSA-L |
| XLogP | 46.48 |
| TPSA | 211.36 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3072.95 |
| LogP ≤ 5 | 46.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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