CID 158186354

C85H133B119Br3Mg2N6O8Si — CID 158186354

IUPAC—
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.CC1CCC(Br)CC1.CC1CCC(O)CC1.CC1CC[CH-]CC1.CC1CC[CH-]CC1.O=Cc1c(C2CC2)ccn2cncc12.OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.OC1CCC(O)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].[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C23H36N2O2Si.C17H22N2O2.C11H10N2O.C7H13Br.C7H14O.2C7H13.C6H12O2.B119.2BrH.2Mg/c1-23(2,3)28(4,5)27-18-10-8-17(9-11-18)22(26)21-19(16-6-7-16)12-13-25-15-24-14-20(21)25;20-13-5-3-12(4-6-13)17(21)16-14(11-1-2-11)7-8-19-10-18-9-15(16)19;14-6-10-9(8-1-2-8)3-4-13-7-12-5-11(10)13;2*1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;7-5-1-2-6(8)4-3-5;1-61-91(60)106(90(58)59)114(107(92(62(2)3)63(4)5)93(64(6)7)65(8)9)118(115(108(94(66(10)11)67(12)13)95(68(14)15)69(16)17)109(96(70(18)19)71(20)21)97(72(22)23)73(24)25)119(116(110(98(74(26)27)75(28)29)99(76(30)31)77(32)33)111(100(78(34)35)79(36)37)101(80(38)39)81(40)41)117(112(102(82(42)43)83(44)45)103(84(46)47)85(48)49)113(104(86(50)51)87(52)53)105(88(54)55)89(56)57;;;;/h12-18,22,26H,6-11H2,1-5H3;7-13,17,20-21H,1-6H2;3-8H,1-2H2;6-7H,2-5H2,1H3;6-8H,2-5H2,1H3;2*2,7H,3-6H2,1H3;5-8H,1-4H2;;2*1H;;/q;;;;;2*-1;;;;;2*+2/p-2
InChIKeyJSJAIGOYOGFUCX-UHFFFAOYSA-L
MW2970.07 g/mol
LogP-31.82
Rot. Bonds68

About CID 158186354

CID 158186354 (PubChem CID 158186354) has the molecular formula C85H133B119Br3Mg2N6O8Si and a molecular weight of 2970.07 g/mol.

Molecular Properties

Compound NameCID 158186354
PubChem CID158186354
Molecular FormulaC85H133B119Br3Mg2N6O8Si
Molecular Weight2970.07 g/mol
Exact Mass2988.83
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.CC1CCC(Br)CC1.CC1CCC(O)CC1.CC1CC[CH-]CC1.CC1CC[CH-]CC1.O=Cc1c(C2CC2)ccn2cncc12.OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.OC1CCC(O)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].[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C23H36N2O2Si.C17H22N2O2.C11H10N2O.C7H13Br.C7H14O.2C7H13.C6H12O2.B119.2BrH.2Mg/c1-23(2,3)28(4,5)27-18-10-8-17(9-11-18)22(26)21-19(16-6-7-16)12-13-25-15-24-14-20(21)25;20-13-5-3-12(4-6-13)17(21)16-14(11-1-2-11)7-8-19-10-18-9-15(16)19;14-6-10-9(8-1-2-8)3-4-13-7-12-5-11(10)13;2*1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;7-5-1-2-6(8)4-3-5;1-61-91(60)106(90(58)59)114(107(92(62(2)3)63(4)5)93(64(6)7)65(8)9)118(115(108(94(66(10)11)67(12)13)95(68(14)15)69(16)17)109(96(70(18)19)71(20)21)97(72(22)23)73(24)25)119(116(110(98(74(26)27)75(28)29)99(76(30)31)77(32)33)111(100(78(34)35)79(36)37)101(80(38)39)81(40)41)117(112(102(82(42)43)83(44)45)103(84(46)47)85(48)49)113(104(86(50)51)87(52)53)105(88(54)55)89(56)57;;;;/h12-18,22,26H,6-11H2,1-5H3;7-13,17,20-21H,1-6H2;3-8H,1-2H2;6-7H,2-5H2,1H3;6-8H,2-5H2,1H3;2*2,7H,3-6H2,1H3;5-8H,1-4H2;;2*1H;;/q;;;;;2*-1;;;;;2*+2/p-2
InChIKeyJSJAIGOYOGFUCX-UHFFFAOYSA-L
XLogP-31.82
TPSA199.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds68
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002970.07
LogP ≤ 5-31.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 158186354?
The IUPAC name of CID 158186354 (CID 158186354) is not available.
What is the SMILES notation for CID 158186354?
The canonical SMILES for CID 158186354 is CC(C)(C)[Si](C)(C)OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.CC1CCC(Br)CC1.CC1CCC(O)CC1.CC1CC[CH-]CC1.CC1CC[CH-]CC1.O=Cc1c(C2CC2)ccn2cncc12.OC1CCC(C(O)c2c(C3CC3)ccn3cncc23)CC1.OC1CCC(O)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].[Br-].[Br-].[Mg+2].[Mg+2].
What is the InChIKey of CID 158186354?
The InChIKey is JSJAIGOYOGFUCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H36N2O2Si.C17H22N2O2.C11H10N2O.C7H13Br.C7H14O.2C7H13.C6H12O2.B119.2BrH.2Mg/c1-23(2,3)28(4,5)27-18-10-8-17(9-11-18)22(26)21-19(16-6-7-16)12-13-25-15-24-14-20(21)25;20-13-5-3-12(4-6-13)17(21)16-14(11-1-2-11)7-8-19-10-18-9-15(16)19;14-6-10-9(8-1-2-8)3-4-13-7-12-5-11(10)13;2*1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;7-5-1-2-6(8)4-3-5;1-61-91(60)106(90(58)59)114(107(92(62(2)3)63(4)5)93(64(6)7)65(8)9)118(115(108(94(66(10)11)67(12)13)95(68(14)15)69(16)17)109(96(70(18)19)71(20)21)97(72(22)23)73(24)25)119(116(110(98(74(26)27)75(28)29)99(76(30)31)77(32)33)111(100(78(34)35)79(36)37)101(80(38)39)81(40)41)117(112(102(82(42)43)83(44)45)103(84(46)47)85(48)49)113(104(86(50)51)87(52)53)105(88(54)55)89(56)57;;;;/h12-18,22,26H,6-11H2,1-5H3;7-13,17,20-21H,1-6H2;3-8H,1-2H2;6-7H,2-5H2,1H3;6-8H,2-5H2,1H3;2*2,7H,3-6H2,1H3;5-8H,1-4H2;;2*1H;;/q;;;;;2*-1;;;;;2*+2/p-2.
What are the key properties of CID 158186354?
CID 158186354 has a molecular weight of 2970.07 g/mol, XLogP of -31.82, 68 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158186354 is sourced from PubChem (CID 158186354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).