CID 160585432

C170H212B6Br3ClN10O22Si2+ — CID 160585432

IUPAC—
SMILESC.C=C(C)C(=O)CCCCN(Cc1cccc2c1B(O)OC2)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cccc3c2B(O)OC3)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.C=C(C)C(=O)CCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.CC1(C)O[B]OC1(C)C.COC(=O)c1cccc(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cccc(C)c1Br.COC(=O)c1cccc(CBr)c1B1OC(C)(C)C(C)(C)O1.OB1OCc2cccc(CBr)c21.[Cl-]
InChIInChI=1S/C66H75B2N5O6Si.C50H61N5O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.CH4.ClH/c1-43(2)60(74)24-13-14-32-72(37-46-18-15-20-48-41-78-67(76)64(46)48)40-59-53-23-12-11-22-52(53)58(39-73(33-17-31-69-66(75)44(3)4)38-47-19-16-21-49-42-79-68(77)65(47)49)54-28-25-45(34-57(54)59)63-55-29-26-50(70(5)6)35-61(55)80(9,10)62-36-51(71(7)8)27-30-56(62)63;1-33(2)46(56)18-13-14-25-51-32-45-39-17-12-11-16-38(39)44(31-52-26-15-27-53-50(57)34(3)4)40-22-19-35(28-43(40)45)49-41-23-20-36(54(5)6)29-47(41)58(9,10)48-30-37(55(7)8)21-24-42(48)49;1-14(2)15(3,4)21-16(20-14)12-10(9-17)7-6-8-11(12)13(18)19-5;1-10-8-7-9-11(13(17)18-6)12(10)16-19-14(2,3)15(4,5)20-16;1-6-4-3-5-7(8(6)10)9(11)12-2;10-4-6-2-1-3-7-5-12-9(11)8(6)7;1-5(2)6(3,4)9-7-8-5;;/h11-12,15-16,18-23,25-30,34-36,76-77H,1,3,13-14,17,24,31-33,37-42H2,2,4-10H3;11-12,16-17,19-24,28-30,51-52H,1,3,13-15,18,25-27,31-32H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;1H4;1H/p+1
InChIKeyHKSVQIJSSQDSIE-UHFFFAOYSA-O
MW3143.82 g/mol
LogP23.35
Rot. Bonds45

About CID 160585432

CID 160585432 (PubChem CID 160585432) has the molecular formula C170H212B6Br3ClN10O22Si2+ and a molecular weight of 3143.82 g/mol.

Molecular Properties

Compound NameCID 160585432
PubChem CID160585432
Molecular FormulaC170H212B6Br3ClN10O22Si2+
Molecular Weight3143.82 g/mol
Exact Mass3139.31
IUPAC Name—
SMILESC.C=C(C)C(=O)CCCCN(Cc1cccc2c1B(O)OC2)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cccc3c2B(O)OC3)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.C=C(C)C(=O)CCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.CC1(C)O[B]OC1(C)C.COC(=O)c1cccc(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cccc(C)c1Br.COC(=O)c1cccc(CBr)c1B1OC(C)(C)C(C)(C)O1.OB1OCc2cccc(CBr)c21.[Cl-]
InChIInChI=1S/C66H75B2N5O6Si.C50H61N5O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.CH4.ClH/c1-43(2)60(74)24-13-14-32-72(37-46-18-15-20-48-41-78-67(76)64(46)48)40-59-53-23-12-11-22-52(53)58(39-73(33-17-31-69-66(75)44(3)4)38-47-19-16-21-49-42-79-68(77)65(47)49)54-28-25-45(34-57(54)59)63-55-29-26-50(70(5)6)35-61(55)80(9,10)62-36-51(71(7)8)27-30-56(62)63;1-33(2)46(56)18-13-14-25-51-32-45-39-17-12-11-16-38(39)44(31-52-26-15-27-53-50(57)34(3)4)40-22-19-35(28-43(40)45)49-41-23-20-36(54(5)6)29-47(41)58(9,10)48-30-37(55(7)8)21-24-42(48)49;1-14(2)15(3,4)21-16(20-14)12-10(9-17)7-6-8-11(12)13(18)19-5;1-10-8-7-9-11(13(17)18-6)12(10)16-19-14(2,3)15(4,5)20-16;1-6-4-3-5-7(8(6)10)9(11)12-2;10-4-6-2-1-3-7-5-12-9(11)8(6)7;1-5(2)6(3,4)9-7-8-5;;/h11-12,15-16,18-23,25-30,34-36,76-77H,1,3,13-14,17,24,31-33,37-42H2,2,4-10H3;11-12,16-17,19-24,28-30,51-52H,1,3,13-15,18,25-27,31-32H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;1H4;1H/p+1
InChIKeyHKSVQIJSSQDSIE-UHFFFAOYSA-O
XLogP23.35
TPSA358.04 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003143.82
LogP ≤ 523.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160585432?
The IUPAC name of CID 160585432 (CID 160585432) is not available.
What is the SMILES notation for CID 160585432?
The canonical SMILES for CID 160585432 is C.C=C(C)C(=O)CCCCN(Cc1cccc2c1B(O)OC2)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cccc3c2B(O)OC3)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.C=C(C)C(=O)CCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.CC1(C)O[B]OC1(C)C.COC(=O)c1cccc(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cccc(C)c1Br.COC(=O)c1cccc(CBr)c1B1OC(C)(C)C(C)(C)O1.OB1OCc2cccc(CBr)c21.[Cl-].
What is the InChIKey of CID 160585432?
The InChIKey is HKSVQIJSSQDSIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H75B2N5O6Si.C50H61N5O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.CH4.ClH/c1-43(2)60(74)24-13-14-32-72(37-46-18-15-20-48-41-78-67(76)64(46)48)40-59-53-23-12-11-22-52(53)58(39-73(33-17-31-69-66(75)44(3)4)38-47-19-16-21-49-42-79-68(77)65(47)49)54-28-25-45(34-57(54)59)63-55-29-26-50(70(5)6)35-61(55)80(9,10)62-36-51(71(7)8)27-30-56(62)63;1-33(2)46(56)18-13-14-25-51-32-45-39-17-12-11-16-38(39)44(31-52-26-15-27-53-50(57)34(3)4)40-22-19-35(28-43(40)45)49-41-23-20-36(54(5)6)29-47(41)58(9,10)48-30-37(55(7)8)21-24-42(48)49;1-14(2)15(3,4)21-16(20-14)12-10(9-17)7-6-8-11(12)13(18)19-5;1-10-8-7-9-11(13(17)18-6)12(10)16-19-14(2,3)15(4,5)20-16;1-6-4-3-5-7(8(6)10)9(11)12-2;10-4-6-2-1-3-7-5-12-9(11)8(6)7;1-5(2)6(3,4)9-7-8-5;;/h11-12,15-16,18-23,25-30,34-36,76-77H,1,3,13-14,17,24,31-33,37-42H2,2,4-10H3;11-12,16-17,19-24,28-30,51-52H,1,3,13-15,18,25-27,31-32H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;1H4;1H/p+1.
What are the key properties of CID 160585432?
CID 160585432 has a molecular weight of 3143.82 g/mol, XLogP of 23.35, 45 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160585432 is sourced from PubChem (CID 160585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).