CID 160898755

C145H156B4F3N11O15Si2 — CID 160898755

About CID 160898755

CID 160898755 (PubChem CID 160898755) has the molecular formula C145H156B4F3N11O15Si2 and a molecular weight of 2449.32 g/mol.

Molecular Properties

• Compound Name: CID 160898755
• PubChem CID: 160898755
• Molecular Formula: C145H156B4F3N11O15Si2
• Molecular Weight: 2449.32 g/mol
• Exact Mass: 2448.16
• IUPAC Name: —
• SMILES: C=C(C)C(=O)CCCCN(Cc1cc(C#N)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C#N)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C72H76B2N6O6Si.C71H79B2N5O7Si.C2HF3O2/c1-10-49-20-26-60-69(36-49)87(8,9)70-39-56(77-7)25-28-61(70)71(60)62-37-52(23-19-48(62)6)53-24-27-59-63(38-53)65(45-79(32-14-13-18-68(81)46(2)3)42-54-34-50(40-75)21-29-66(54)73(83)84)58-17-12-11-16-57(58)64(59)44-80(33-15-31-78-72(82)47(4)5)43-55-35-51(41-76)22-30-67(55)74(85)86;1-47(2)64(79)25-18-19-37-77(43-51-21-12-16-26-65(51)84-72-81)46-63-56-24-15-14-23-55(56)62(45-78(38-20-36-74-71(80)48(3)4)44-52-22-13-17-27-66(52)85-73-82)57-32-28-49(39-60(57)63)50-29-35-67(83-9)61(40-50)70-58-33-30-53(75(5)6)41-68(58)86(10,11)69-42-54(76(7)8)31-34-59(69)70;3-2(4,5)1(6)7/h10-12,16-17,19-30,34-39,77,83-86H,2,4,13-15,18,31-33,42-45H2,1,3,5-9H3,(H,78,82);12-17,21-24,26-35,39-42,81-82H,1,3,18-20,25,36-38,43-46H2,2,4-11H3;(H,6,7)/b49-10+
• InChIKey: XLSAWFYADLBBCM-FROOEYSESA-N
• XLogP: 18.42
• TPSA: 360.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.32
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160898755?

The IUPAC name of CID 160898755 (CID 160898755) is not available.

What is the SMILES notation for CID 160898755?

The canonical SMILES for CID 160898755 is C=C(C)C(=O)CCCCN(Cc1cc(C#N)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C#N)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.O=C([O-])C(F)(F)F.

What is the InChIKey of CID 160898755?

The InChIKey is XLSAWFYADLBBCM-FROOEYSESA-N. The full InChI is InChI=1S/C72H76B2N6O6Si.C71H79B2N5O7Si.C2HF3O2/c1-10-49-20-26-60-69(36-49)87(8,9)70-39-56(77-7)25-28-61(70)71(60)62-37-52(23-19-48(62)6)53-24-27-59-63(38-53)65(45-79(32-14-13-18-68(81)46(2)3)42-54-34-50(40-75)21-29-66(54)73(83)84)58-17-12-11-16-57(58)64(59)44-80(33-15-31-78-72(82)47(4)5)43-55-35-51(41-76)22-30-67(55)74(85)86;1-47(2)64(79)25-18-19-37-77(43-51-21-12-16-26-65(51)84-72-81)46-63-56-24-15-14-23-55(56)62(45-78(38-20-36-74-71(80)48(3)4)44-52-22-13-17-27-66(52)85-73-82)57-32-28-49(39-60(57)63)50-29-35-67(83-9)61(40-50)70-58-33-30-53(75(5)6)41-68(58)86(10,11)69-42-54(76(7)8)31-34-59(69)70;3-2(4,5)1(6)7/h10-12,16-17,19-30,34-39,77,83-86H,2,4,13-15,18,31-33,42-45H2,1,3,5-9H3,(H,78,82);12-17,21-24,26-35,39-42,81-82H,1,3,18-20,25,36-38,43-46H2,2,4-11H3;(H,6,7)/b49-10+;;.

What are the key properties of CID 160898755?

CID 160898755 has a molecular weight of 2449.32 g/mol, XLogP of 18.42, 51 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160898755 is sourced from PubChem (CID 160898755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).