12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]
C198H149N9O — CID 164957621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)nc4ccccc34)cc2)cc1.c1ccc2c(c1)-c1c(ccc3c4ccccc4n(-c4nc5ccccc5nc4-c4cccc5ccccc45)c13)C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-c2cccc3c2oc2ccccc23)cc1.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C52H39N3.C50H38N2.C50H37NO.C46H35N3/c1-2-10-33(11-3-1)34-18-20-36(21-19-34)50-42-15-7-9-17-44(42)53-51(54-50)55-45-24-22-35-12-4-5-13-39(35)47(45)48-46(55)25-23-41-40-14-6-8-16-43(40)52(49(41)48)37-27-31-26-32(29-37)30-38(52)28-31;1-2-10-37-32(9-1)17-23-45-47(37)48-46(52(45)36-20-18-35(19-21-36)51-43-15-7-4-12-39(43)40-13-5-8-16-44(40)51)24-22-41-38-11-3-6-14-42(38)50(49(41)48)33-26-30-25-31(28-33)29-34(50)27-30;1-2-9-36-31(8-1)18-22-43-46(36)47-44(51(43)35-19-16-32(17-20-35)37-12-7-13-41-39-11-4-6-15-45(39)52-49(37)41)23-21-40-38-10-3-5-14-42(38)50(48(40)47)33-25-29-24-30(27-33)28-34(50)26-29;1-2-12-32-29(10-1)11-9-15-34(32)43-45(48-40-18-7-6-17-39(40)47-43)49-41-19-8-4-13-33(41)35-20-21-38-42(44(35)49)36-14-3-5-16-37(36)46(38)30-23-27-22-28(25-30)26-31(46)24-27/h1-25,31-32,37-38H,26-30H2;1-24,30-31,33-34H,25-29H2;1-23,29-30,33-34H,24-28H2;1-21,27-28,30-31H,22-26H2
InChIKeyBJTOHPDFHCMKEI-UHFFFAOYSA-N
MW2670.43 g/mol
LogP50.19
Rot. Bonds9
About 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]
12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] (PubChem CID 164957621) has the molecular formula C198H149N9O and a molecular weight of 2670.43 g/mol. Its IUPAC name is 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane].
Molecular Properties
| Compound Name | 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] |
|---|---|
| PubChem CID | 164957621 |
| Molecular Formula | C198H149N9O |
| Molecular Weight | 2670.43 g/mol |
| Exact Mass | 2668.19 |
| IUPAC Name | 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] |
| SMILES | c1ccc(-c2ccc(-c3nc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)nc4ccccc34)cc2)cc1.c1ccc2c(c1)-c1c(ccc3c4ccccc4n(-c4nc5ccccc5nc4-c4cccc5ccccc45)c13)C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-c2cccc3c2oc2ccccc23)cc1.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-n2c3ccccc3c3ccccc32)cc1 |
| InChI | InChI=1S/C52H39N3.C50H38N2.C50H37NO.C46H35N3/c1-2-10-33(11-3-1)34-18-20-36(21-19-34)50-42-15-7-9-17-44(42)53-51(54-50)55-45-24-22-35-12-4-5-13-39(35)47(45)48-46(55)25-23-41-40-14-6-8-16-43(40)52(49(41)48)37-27-31-26-32(29-37)30-38(52)28-31;1-2-10-37-32(9-1)17-23-45-47(37)48-46(52(45)36-20-18-35(19-21-36)51-43-15-7-4-12-39(43)40-13-5-8-16-44(40)51)24-22-41-38-11-3-6-14-42(38)50(49(41)48)33-26-30-25-31(28-33)29-34(50)27-30;1-2-9-36-31(8-1)18-22-43-46(36)47-44(51(43)35-19-16-32(17-20-35)37-12-7-13-41-39-11-4-6-15-45(39)52-49(37)41)23-21-40-38-10-3-5-14-42(38)50(48(40)47)33-25-29-24-30(27-33)28-34(50)26-29;1-2-12-32-29(10-1)11-9-15-34(32)43-45(48-40-18-7-6-17-39(40)47-43)49-41-19-8-4-13-33(41)35-20-21-38-42(44(35)49)36-14-3-5-16-37(36)46(38)30-23-27-22-28(25-30)26-31(46)24-27/h1-25,31-32,37-38H,26-30H2;1-24,30-31,33-34H,25-29H2;1-23,29-30,33-34H,24-28H2;1-21,27-28,30-31H,22-26H2 |
| InChIKey | BJTOHPDFHCMKEI-UHFFFAOYSA-N |
| XLogP | 50.19 |
| TPSA | 89.35 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 208 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2670.43 |
| LogP ≤ 5 | 50.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]?
The IUPAC name of 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] (CID 164957621) is 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane].
What is the SMILES notation for 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]?
The canonical SMILES for 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] is c1ccc(-c2ccc(-c3nc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)nc4ccccc34)cc2)cc1.c1ccc2c(c1)-c1c(ccc3c4ccccc4n(-c4nc5ccccc5nc4-c4cccc5ccccc45)c13)C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-c2cccc3c2oc2ccccc23)cc1.c1ccc2c(c1)-c1ccc3c(c1C21C2CC4CC(C2)CC1C4)c1c2ccccc2ccc1n3-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]?
The InChIKey is BJTOHPDFHCMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3.C50H38N2.C50H37NO.C46H35N3/c1-2-10-33(11-3-1)34-18-20-36(21-19-34)50-42-15-7-9-17-44(42)53-51(54-50)55-45-24-22-35-12-4-5-13-39(35)47(45)48-46(55)25-23-41-40-14-6-8-16-43(40)52(49(41)48)37-27-31-26-32(29-37)30-38(52)28-31;1-2-10-37-32(9-1)17-23-45-47(37)48-46(52(45)36-20-18-35(19-21-36)51-43-15-7-4-12-39(43)40-13-5-8-16-44(40)51)24-22-41-38-11-3-6-14-42(38)50(49(41)48)33-26-30-25-31(28-33)29-34(50)27-30;1-2-9-36-31(8-1)18-22-43-46(36)47-44(51(43)35-19-16-32(17-20-35)37-12-7-13-41-39-11-4-6-15-45(39)52-49(37)41)23-21-40-38-10-3-5-14-42(38)50(48(40)47)33-25-29-24-30(27-33)28-34(50)26-29;1-2-12-32-29(10-1)11-9-15-34(32)43-45(48-40-18-7-6-17-39(40)47-43)49-41-19-8-4-13-33(41)35-20-21-38-42(44(35)49)36-14-3-5-16-37(36)46(38)30-23-27-22-28(25-30)26-31(46)24-27/h1-25,31-32,37-38H,26-30H2;1-24,30-31,33-34H,25-29H2;1-23,29-30,33-34H,24-28H2;1-21,27-28,30-31H,22-26H2.
What are the key properties of 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]?
12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] has a molecular weight of 2670.43 g/mol, XLogP of 50.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane] is sourced from PubChem (CID 164957621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164957621 — identifiers, structure, computed properties (public domain)
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