4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
C144H88N12OS2 — CID 159635369
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)ccc2n3-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5oc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1
InChIInChI=1S/C52H32N4S.C46H28N4O.C46H28N4S/c1-4-15-33(16-5-1)34-27-29-45-42(31-34)43-32-35(28-30-46(43)55(45)36-17-6-2-7-18-36)51-53-49(41-24-14-23-39-38-21-11-13-26-47(38)57-50(39)41)48-40-22-10-12-25-44(40)56(52(48)54-51)37-19-8-3-9-20-37;2*1-3-15-29(16-4-1)49-37-25-10-7-20-33(37)41-35(23-14-27-39(41)49)45-47-43(36-24-13-22-32-31-19-9-12-28-40(31)51-44(32)36)42-34-21-8-11-26-38(34)50(46(42)48-45)30-17-5-2-6-18-30/h1-32H;2*1-28H
InChIKeyMPRCLOQAFUNUHQ-UHFFFAOYSA-N
MW2066.50 g/mol
LogP38.32
Rot. Bonds13
About 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole (PubChem CID 159635369) has the molecular formula C144H88N12OS2 and a molecular weight of 2066.50 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole.
Molecular Properties
| Compound Name | 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole |
|---|---|
| PubChem CID | 159635369 |
| Molecular Formula | C144H88N12OS2 |
| Molecular Weight | 2066.50 g/mol |
| Exact Mass | 2064.66 |
| IUPAC Name | 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole |
| SMILES | c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)ccc2n3-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5oc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1 |
| InChI | InChI=1S/C52H32N4S.C46H28N4O.C46H28N4S/c1-4-15-33(16-5-1)34-27-29-45-42(31-34)43-32-35(28-30-46(43)55(45)36-17-6-2-7-18-36)51-53-49(41-24-14-23-39-38-21-11-13-26-47(38)57-50(39)41)48-40-22-10-12-25-44(40)56(52(48)54-51)37-19-8-3-9-20-37;2*1-3-15-29(16-4-1)49-37-25-10-7-20-33(37)41-35(23-14-27-39(41)49)45-47-43(36-24-13-22-32-31-19-9-12-28-40(31)51-44(32)36)42-34-21-8-11-26-38(34)50(46(42)48-45)30-17-5-2-6-18-30/h1-32H;2*1-28H |
| InChIKey | MPRCLOQAFUNUHQ-UHFFFAOYSA-N |
| XLogP | 38.32 |
| TPSA | 120.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2066.50 |
| LogP ≤ 5 | 38.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole?
The IUPAC name of 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole (CID 159635369) is 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole.
What is the SMILES notation for 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole?
The canonical SMILES for 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole is c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)ccc2n3-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5oc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1.c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n(-c6ccccc6)c5n4)cccc32)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole?
The InChIKey is MPRCLOQAFUNUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S.C46H28N4O.C46H28N4S/c1-4-15-33(16-5-1)34-27-29-45-42(31-34)43-32-35(28-30-46(43)55(45)36-17-6-2-7-18-36)51-53-49(41-24-14-23-39-38-21-11-13-26-47(38)57-50(39)41)48-40-22-10-12-25-44(40)56(52(48)54-51)37-19-8-3-9-20-37;2*1-3-15-29(16-4-1)49-37-25-10-7-20-33(37)41-35(23-14-27-39(41)49)45-47-43(36-24-13-22-32-31-19-9-12-28-40(31)51-44(32)36)42-34-21-8-11-26-38(34)50(46(42)48-45)30-17-5-2-6-18-30/h1-32H;2*1-28H.
What are the key properties of 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole?
4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole has a molecular weight of 2066.50 g/mol, XLogP of 38.32, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole is sourced from PubChem (CID 159635369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159635369 — identifiers, structure, computed properties (public domain)
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