About CID 162072603
CID 162072603 (PubChem CID 162072603) has the molecular formula C60H57B142ClN4
and a molecular weight of 2404.90 g/mol.
Molecular Properties
| Compound Name | CID 162072603 |
|---|
| PubChem CID | 162072603 |
|---|
| Molecular Formula | C60H57B142ClN4 |
|---|
| Molecular Weight | 2404.90 g/mol |
|---|
| Exact Mass | 2431.75 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccc(-c2ccccc2-c2cc(Cl)cc(-c3ccccc3-c3ccc(-c4nccn4-c4c(C(C)C)cccc4C(C)C)cc3)c2)cc1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B] |
|---|
| InChI | InChI=1S/C60H57ClN4.B142/c1-38(2)49-19-13-20-50(39(3)4)57(49)64-33-31-62-59(64)44-27-23-42(24-28-44)53-15-9-11-17-55(53)46-35-47(37-48(61)36-46)56-18-12-10-16-54(56)43-25-29-45(30-26-43)60-63-32-34-65(60)58-51(40(5)6)21-14-22-52(58)41(7)8;1-73(2)109(74(3)4)127(110(75(5)6)76(7)8)136(128(111(77(9)10)78(11)12)112(79(13)14)80(15)16)140(135(125(105(65)66)106(67)68)126(107(69)70)108(71)72)142(139(133(121(97(49)50)98(51)52)122(99(53)54)100(55)56)134(123(101(57)58)102(59)60)124(103(61)62)104(63)64)141(137(129(113(81(17)18)82(19)20)114(83(21)22)84(23)24)130(115(85(25)26)86(27)28)116(87(29)30)88(31)32)138(131(117(89(33)34)90(35)36)118(91(37)38)92(39)40)132(119(93(41)42)94(43)44)120(95(45)46)96(47)48/h9-41H,1-8H3; |
|---|
| InChIKey | QSCCPHLCBPIFKD-UHFFFAOYSA-N |
|---|
| XLogP | -36.87 |
|---|
| TPSA | 35.64 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 81 |
|---|
| Heavy Atoms | 207 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 2404.90 |
| LogP ≤ 5 | -36.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze CID 162072603 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 162072603?
The IUPAC name of CID 162072603 (CID 162072603) is not available.
What is the SMILES notation for CID 162072603?
The canonical SMILES for CID 162072603 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccc(-c2ccccc2-c2cc(Cl)cc(-c3ccccc3-c3ccc(-c4nccn4-c4c(C(C)C)cccc4C(C)C)cc3)c2)cc1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 162072603?
The InChIKey is QSCCPHLCBPIFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57ClN4.B142/c1-38(2)49-19-13-20-50(39(3)4)57(49)64-33-31-62-59(64)44-27-23-42(24-28-44)53-15-9-11-17-55(53)46-35-47(37-48(61)36-46)56-18-12-10-16-54(56)43-25-29-45(30-26-43)60-63-32-34-65(60)58-51(40(5)6)21-14-22-52(58)41(7)8;1-73(2)109(74(3)4)127(110(75(5)6)76(7)8)136(128(111(77(9)10)78(11)12)112(79(13)14)80(15)16)140(135(125(105(65)66)106(67)68)126(107(69)70)108(71)72)142(139(133(121(97(49)50)98(51)52)122(99(53)54)100(55)56)134(123(101(57)58)102(59)60)124(103(61)62)104(63)64)141(137(129(113(81(17)18)82(19)20)114(83(21)22)84(23)24)130(115(85(25)26)86(27)28)116(87(29)30)88(31)32)138(131(117(89(33)34)90(35)36)118(91(37)38)92(39)40)132(119(93(41)42)94(43)44)120(95(45)46)96(47)48/h9-41H,1-8H3;.
What are the key properties of CID 162072603?
CID 162072603 has a molecular weight of 2404.90 g/mol, XLogP of -36.87, 81 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162072603 is sourced from PubChem (CID 162072603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).