CID 159854183

C182H248B4N22O41Si2 — CID 159854183

About CID 159854183

CID 159854183 (PubChem CID 159854183) has the molecular formula C182H248B4N22O41Si2 and a molecular weight of 3499.52 g/mol.

Molecular Properties

• Compound Name: CID 159854183
• PubChem CID: 159854183
• Molecular Formula: C182H248B4N22O41Si2
• Molecular Weight: 3499.52 g/mol
• Exact Mass: 3497.79
• IUPAC Name: —
• SMILES: CCC(=O)CCCOCCOCCOCCOCCOCCOCCn1cc(-c2cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3C=N4)c2)nn1.CCC(=O)CCCOCCOCCOCCOCCOCCOCCn1cc(-c2cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](C)N4B(C)O)c2)nn1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)cc(-c3cn(CCOCCOCCOCCOCCOCCOCCN)nn3)c1)N(B(C)O)[C@@H](C)[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C65H92B2N7O15Si.C61H87B2N8O14Si.C56H69N7O12/c1-13-51(76)15-14-17-81-19-21-83-23-25-85-27-28-86-26-24-84-22-20-82-18-16-70-40-54(68-69-70)50-33-48(32-49(34-50)42-88-61-37-57-53(35-60(61)80-10)63(78)71-38-44(2)29-55(71)47(5)74(57)67(9)79)41-87-59-36-56-52(31-46(59)4)62(77)72-39-45(3)30-58(72)64(73(56)66-43-75)89-90(11,12)65(6,7)8;1-41-26-51-44(4)71(63(8)75)53-34-57(56(76-9)32-49(53)59(74)68(51)35-41)84-39-46-29-45(30-47(31-46)50-37-67(66-65-50)13-15-78-17-19-80-21-23-82-25-24-81-22-20-79-18-16-77-14-12-64)38-83-55-33-52-48(28-43(55)3)58(73)69-36-42(2)27-54(69)60(70(52)62-40-72)85-86(10,11)61(5,6)7;1-6-46(64)8-7-10-68-12-14-70-16-18-72-20-21-73-19-17-71-15-13-69-11-9-61-35-51(59-60-61)43-26-41(36-74-52-29-49-47(24-40(52)4)55(65)62-33-38(2)22-44(62)31-57-49)25-42(27-43)37-75-54-30-50-48(28-53(54)67-5)56(66)63-34-39(3)23-45(63)32-58-50/h31-40,43,47,55,58,64,79H,13-30,41-42H2,1-12H3;28-37,40,44,51,54,60,75H,12-27,38-39,64H2,1-11H3;24-35,44-45H,6-23,36-37H2,1-5H3/t47-,55-,58-,64-;44-,51-,54-,60-;44-,45-/m000/s1
• InChIKey: ZBBLAKWBRLRFAZ-PTRUKRJYSA-N
• XLogP: 23.77
• TPSA: 654.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 57
• Rotatable Bonds: 100
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3499.52
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159854183?

The IUPAC name of CID 159854183 (CID 159854183) is not available.

What is the SMILES notation for CID 159854183?

The canonical SMILES for CID 159854183 is CCC(=O)CCCOCCOCCOCCOCCOCCOCCn1cc(-c2cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3C=N4)c2)nn1.CCC(=O)CCCOCCOCCOCCOCCOCCOCCn1cc(-c2cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](C)N4B(C)O)c2)nn1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)cc(-c3cn(CCOCCOCCOCCOCCOCCOCCN)nn3)c1)N(B(C)O)[C@@H](C)[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of CID 159854183?

The InChIKey is ZBBLAKWBRLRFAZ-PTRUKRJYSA-N. The full InChI is InChI=1S/C65H92B2N7O15Si.C61H87B2N8O14Si.C56H69N7O12/c1-13-51(76)15-14-17-81-19-21-83-23-25-85-27-28-86-26-24-84-22-20-82-18-16-70-40-54(68-69-70)50-33-48(32-49(34-50)42-88-61-37-57-53(35-60(61)80-10)63(78)71-38-44(2)29-55(71)47(5)74(57)67(9)79)41-87-59-36-56-52(31-46(59)4)62(77)72-39-45(3)30-58(72)64(73(56)66-43-75)89-90(11,12)65(6,7)8;1-41-26-51-44(4)71(63(8)75)53-34-57(56(76-9)32-49(53)59(74)68(51)35-41)84-39-46-29-45(30-47(31-46)50-37-67(66-65-50)13-15-78-17-19-80-21-23-82-25-24-81-22-20-79-18-16-77-14-12-64)38-83-55-33-52-48(28-43(55)3)58(73)69-36-42(2)27-54(69)60(70(52)62-40-72)85-86(10,11)61(5,6)7;1-6-46(64)8-7-10-68-12-14-70-16-18-72-20-21-73-19-17-71-15-13-69-11-9-61-35-51(59-60-61)43-26-41(36-74-52-29-49-47(24-40(52)4)55(65)62-33-38(2)22-44(62)31-57-49)25-42(27-43)37-75-54-30-50-48(28-53(54)67-5)56(66)63-34-39(3)23-45(63)32-58-50/h31-40,43,47,55,58,64,79H,13-30,41-42H2,1-12H3;28-37,40,44,51,54,60,75H,12-27,38-39,64H2,1-11H3;24-35,44-45H,6-23,36-37H2,1-5H3/t47-,55-,58-,64-;44-,51-,54-,60-;44-,45-/m000/s1.

What are the key properties of CID 159854183?

CID 159854183 has a molecular weight of 3499.52 g/mol, XLogP of 23.77, 100 rotatable bonds, 3 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159854183 is sourced from PubChem (CID 159854183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).