CID 158193111

C172H217B6Br3ClN9O22Si2+ — CID 158193111

IUPAC—
SMILESC.C.C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.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.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.C51H62N4O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.2CH4.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;1-34(2)47(56)21-14-12-11-13-18-40-39-19-15-16-20-41(39)46(33-52-28-17-29-53-51(57)35(3)4)42-25-22-36(30-45(40)42)50-43-26-23-37(54(5)6)31-48(43)58(9,10)49-32-38(55(7)8)24-27-44(49)50;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;15-16,19-20,22-27,30-32,52H,1,3,11-14,17-18,21,28-29,33H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;2*1H4;1H/p+1
InChIKeyVZIWLESHZHHGSW-UHFFFAOYSA-O
MW3158.88 g/mol
LogP25.22
Rot. Bonds45

About CID 158193111

CID 158193111 (PubChem CID 158193111) has the molecular formula C172H217B6Br3ClN9O22Si2+ and a molecular weight of 3158.88 g/mol.

Molecular Properties

Compound NameCID 158193111
PubChem CID158193111
Molecular FormulaC172H217B6Br3ClN9O22Si2+
Molecular Weight3158.88 g/mol
Exact Mass3154.35
IUPAC Name—
SMILESC.C.C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.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.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.C51H62N4O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.2CH4.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;1-34(2)47(56)21-14-12-11-13-18-40-39-19-15-16-20-41(39)46(33-52-28-17-29-53-51(57)35(3)4)42-25-22-36(30-45(40)42)50-43-26-23-37(54(5)6)31-48(43)58(9,10)49-32-38(55(7)8)24-27-44(49)50;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;15-16,19-20,22-27,30-32,52H,1,3,11-14,17-18,21,28-29,33H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;2*1H4;1H/p+1
InChIKeyVZIWLESHZHHGSW-UHFFFAOYSA-O
XLogP25.22
TPSA346.01 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003158.88
LogP ≤ 525.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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 158193111?
The IUPAC name of CID 158193111 (CID 158193111) is not available.
What is the SMILES notation for CID 158193111?
The canonical SMILES for CID 158193111 is C.C.C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.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.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 158193111?
The InChIKey is VZIWLESHZHHGSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H75B2N5O6Si.C51H62N4O2Si.C15H20BBrO4.C15H21BO4.C9H9BrO2.C8H8BBrO2.C6H12BO2.2CH4.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;1-34(2)47(56)21-14-12-11-13-18-40-39-19-15-16-20-41(39)46(33-52-28-17-29-53-51(57)35(3)4)42-25-22-36(30-45(40)42)50-43-26-23-37(54(5)6)31-48(43)58(9,10)49-32-38(55(7)8)24-27-44(49)50;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;15-16,19-20,22-27,30-32,52H,1,3,11-14,17-18,21,28-29,33H2,2,4-10H3;6-8H,9H2,1-5H3;7-9H,1-6H3;3-5H,1-2H3;1-3,11H,4-5H2;1-4H3;2*1H4;1H/p+1.
What are the key properties of CID 158193111?
CID 158193111 has a molecular weight of 3158.88 g/mol, XLogP of 25.22, 45 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158193111 is sourced from PubChem (CID 158193111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).