About CID 157058367
CID 157058367 (PubChem CID 157058367) has the molecular formula C243H226B3BaBr6N12O6S
and a molecular weight of 4091.81 g/mol.
Molecular Properties
| Compound Name | CID 157058367 |
|---|
| PubChem CID | 157058367 |
|---|
| Molecular Formula | C243H226B3BaBr6N12O6S |
|---|
| Molecular Weight | 4091.81 g/mol |
|---|
| Exact Mass | 4084.19 |
|---|
| IUPAC Name | — |
|---|
| SMILES | Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc2)OC1(C)C.[B]=NS.[Ba+2].[CH3-].[O-]O |
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| InChI | InChI=1S/C80H62Br2N4.C44H40Br2N2.C44H42N2.C32H40BNO2.C24H23BBrNO2.C18H14BrN.CH3.BHNS.Ba.H2O2/c1-79(2,3)57-27-43-75-69(47-57)70-48-58(80(4,5)6)28-44-76(70)86(75)66-41-25-56(26-42-66)53-19-35-63(36-20-53)83(61-31-15-51(16-32-61)54-21-37-64(38-22-54)84-73-13-9-7-11-67(73)71-49-59(81)29-45-77(71)84)62-33-17-52(18-34-62)55-23-39-65(40-24-55)85-74-14-10-8-12-68(74)72-50-60(82)30-46-78(72)85;1-43(2,3)31-11-25-41-39(27-31)40-28-32(44(4,5)6)12-26-42(40)48(41)38-19-9-30(10-20-38)29-7-17-35(18-8-29)47(36-21-13-33(45)14-22-36)37-23-15-34(46)16-24-37;1-43(2,3)33-21-27-41-39(29-33)40-30-34(44(4,5)6)22-28-42(40)46(41)38-25-19-32(20-26-38)31-17-23-37(24-18-31)45(35-13-9-7-10-14-35)36-15-11-8-12-16-36;1-29(2,3)21-11-17-27-25(19-21)26-20-22(30(4,5)6)12-18-28(26)34(27)24-15-13-23(14-16-24)33-35-31(7,8)32(9,10)36-33;1-23(2)24(3,4)29-25(28-23)16-9-12-18(13-10-16)27-21-8-6-5-7-19(21)20-15-17(26)11-14-22(20)27;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;1-2-3;;1-2/h7-50H,1-6H3;7-28H,1-6H3;7-30H,1-6H3;11-20H,1-10H3;5-15H,1-4H3;1-14H;1H3;3H;;1-2H/q;;;;;;-1;;+2;/p-1 |
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| InChIKey | DNNOEYMGUHSQHL-UHFFFAOYSA-M |
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| XLogP | 68.64 |
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| TPSA | 140.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 272 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4091.81 |
| LogP ≤ 5 | 68.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
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Frequently Asked Questions
What is the IUPAC name of CID 157058367?
The IUPAC name of CID 157058367 (CID 157058367) is not available.
What is the SMILES notation for CID 157058367?
The canonical SMILES for CID 157058367 is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc2)OC1(C)C.[B]=NS.[Ba+2].[CH3-].[O-]O.
What is the InChIKey of CID 157058367?
The InChIKey is DNNOEYMGUHSQHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C80H62Br2N4.C44H40Br2N2.C44H42N2.C32H40BNO2.C24H23BBrNO2.C18H14BrN.CH3.BHNS.Ba.H2O2/c1-79(2,3)57-27-43-75-69(47-57)70-48-58(80(4,5)6)28-44-76(70)86(75)66-41-25-56(26-42-66)53-19-35-63(36-20-53)83(61-31-15-51(16-32-61)54-21-37-64(38-22-54)84-73-13-9-7-11-67(73)71-49-59(81)29-45-77(71)84)62-33-17-52(18-34-62)55-23-39-65(40-24-55)85-74-14-10-8-12-68(74)72-50-60(82)30-46-78(72)85;1-43(2,3)31-11-25-41-39(27-31)40-28-32(44(4,5)6)12-26-42(40)48(41)38-19-9-30(10-20-38)29-7-17-35(18-8-29)47(36-21-13-33(45)14-22-36)37-23-15-34(46)16-24-37;1-43(2,3)33-21-27-41-39(29-33)40-30-34(44(4,5)6)22-28-42(40)46(41)38-25-19-32(20-26-38)31-17-23-37(24-18-31)45(35-13-9-7-10-14-35)36-15-11-8-12-16-36;1-29(2,3)21-11-17-27-25(19-21)26-20-22(30(4,5)6)12-18-28(26)34(27)24-15-13-23(14-16-24)33-35-31(7,8)32(9,10)36-33;1-23(2)24(3,4)29-25(28-23)16-9-12-18(13-10-16)27-21-8-6-5-7-19(21)20-15-17(26)11-14-22(20)27;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;1-2-3;;1-2/h7-50H,1-6H3;7-28H,1-6H3;7-30H,1-6H3;11-20H,1-10H3;5-15H,1-4H3;1-14H;1H3;3H;;1-2H/q;;;;;;-1;;+2;/p-1.
What are the key properties of CID 157058367?
CID 157058367 has a molecular weight of 4091.81 g/mol, XLogP of 68.64, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157058367 is sourced from PubChem (CID 157058367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).