CID 165011738

C129H101B76Br2N15O11S5-2 — CID 165011738

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3snc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1nsc2ncc(Br)cc12.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C27H4.C27H3.C22H22N6O2S2.C19H26BN3O3S.C13H14BrN3OS.C12H24B2O4.C9H8BrN3OS.B73/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-23-21(30)27-22-26-16-8-7-12(10-17(16)31-22)13-9-15-18(28-32-20(15)24-11-13)19(29)25-14-5-3-2-4-6-14;1-18(2)19(3,4)26-20(25-18)12-10-14-15(23-27-17(14)21-11-12)16(24)22-13-8-6-5-7-9-13;14-8-6-10-11(17-19-13(10)15-7-8)12(18)16-9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-8(14)13-9-12-6-3-2-5(10)4-7(6)15-9;1-38-57(39(2)3)66(56(36)37)71(67(58(40(4)5)41(6)7)59(42(8)9)43(10)11)73(70(64(52(28)29)53(30)31)65(54(32)33)55(34)35)72(68(60(44(12)13)45(14)15)61(46(16)17)47(18)19)69(62(48(20)21)49(22)23)63(50(24)25)51(26)27/h1H,2H3;1H,2H2;7-11,14H,2-6H2,1H3,(H,25,29)(H2,23,26,27,30);10-11,13H,5-9H2,1-4H3,(H,22,24);6-7,9H,1-5H2,(H,16,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;-1;;;;;;-1
InChIKeyFNBYKWUHMLSPCF-UHFFFAOYSA-N
MW3179.18 g/mol
LogP-10.21
Rot. Bonds46

About CID 165011738

CID 165011738 (PubChem CID 165011738) has the molecular formula C129H101B76Br2N15O11S5-2 and a molecular weight of 3179.18 g/mol.

Molecular Properties

Compound NameCID 165011738
PubChem CID165011738
Molecular FormulaC129H101B76Br2N15O11S5-2
Molecular Weight3179.18 g/mol
Exact Mass3190.19
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3snc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1nsc2ncc(Br)cc12.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C27H4.C27H3.C22H22N6O2S2.C19H26BN3O3S.C13H14BrN3OS.C12H24B2O4.C9H8BrN3OS.B73/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-23-21(30)27-22-26-16-8-7-12(10-17(16)31-22)13-9-15-18(28-32-20(15)24-11-13)19(29)25-14-5-3-2-4-6-14;1-18(2)19(3,4)26-20(25-18)12-10-14-15(23-27-17(14)21-11-12)16(24)22-13-8-6-5-7-9-13;14-8-6-10-11(17-19-13(10)15-7-8)12(18)16-9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-8(14)13-9-12-6-3-2-5(10)4-7(6)15-9;1-38-57(39(2)3)66(56(36)37)71(67(58(40(4)5)41(6)7)59(42(8)9)43(10)11)73(70(64(52(28)29)53(30)31)65(54(32)33)55(34)35)72(68(60(44(12)13)45(14)15)61(46(16)17)47(18)19)69(62(48(20)21)49(22)23)63(50(24)25)51(26)27/h1H,2H3;1H,2H2;7-11,14H,2-6H2,1H3,(H,25,29)(H2,23,26,27,30);10-11,13H,5-9H2,1-4H3,(H,22,24);6-7,9H,1-5H2,(H,16,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;-1;;;;;;-1
InChIKeyFNBYKWUHMLSPCF-UHFFFAOYSA-N
XLogP-10.21
TPSA328.06 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003179.18
LogP ≤ 5-10.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of CID 165011738?
The IUPAC name of CID 165011738 (CID 165011738) is not available.
What is the SMILES notation for CID 165011738?
The canonical SMILES for CID 165011738 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3snc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1nsc2ncc(Br)cc12.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 165011738?
The InChIKey is FNBYKWUHMLSPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H4.C27H3.C22H22N6O2S2.C19H26BN3O3S.C13H14BrN3OS.C12H24B2O4.C9H8BrN3OS.B73/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-23-21(30)27-22-26-16-8-7-12(10-17(16)31-22)13-9-15-18(28-32-20(15)24-11-13)19(29)25-14-5-3-2-4-6-14;1-18(2)19(3,4)26-20(25-18)12-10-14-15(23-27-17(14)21-11-12)16(24)22-13-8-6-5-7-9-13;14-8-6-10-11(17-19-13(10)15-7-8)12(18)16-9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-8(14)13-9-12-6-3-2-5(10)4-7(6)15-9;1-38-57(39(2)3)66(56(36)37)71(67(58(40(4)5)41(6)7)59(42(8)9)43(10)11)73(70(64(52(28)29)53(30)31)65(54(32)33)55(34)35)72(68(60(44(12)13)45(14)15)61(46(16)17)47(18)19)69(62(48(20)21)49(22)23)63(50(24)25)51(26)27/h1H,2H3;1H,2H2;7-11,14H,2-6H2,1H3,(H,25,29)(H2,23,26,27,30);10-11,13H,5-9H2,1-4H3,(H,22,24);6-7,9H,1-5H2,(H,16,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;-1;;;;;;-1.
What are the key properties of CID 165011738?
CID 165011738 has a molecular weight of 3179.18 g/mol, XLogP of -10.21, 46 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165011738 is sourced from PubChem (CID 165011738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).