CID 165075637

C116H104B76Br2N12O11S5-2 — CID 165075637

IUPAC—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3scc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1csc2ncc(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].[C-]#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C23H23N5O2S2.C20H27BN2O3S.C20H6.C18H.C14H15BrN2OS.C12H24B2O4.C9H8BrN3OS.B73/c1-24-22(30)28-23-27-18-8-7-13(10-19(18)32-23)14-9-16-17(12-31-21(16)25-11-14)20(29)26-15-5-3-2-4-6-15;1-19(2)20(3,4)26-21(25-19)13-10-15-16(12-27-18(15)22-11-13)17(24)23-14-8-6-5-7-9-14;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;15-9-6-11-12(8-19-14(11)16-7-9)13(18)17-10-4-2-1-3-5-10;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/h7-12,15H,2-6H2,1H3,(H,26,29)(H2,24,27,28,30);10-12,14H,5-9H2,1-4H3,(H,23,24);1-2H3;1H;6-8,10H,1-5H2,(H,17,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;;-1;;;;-1
InChIKeyDTFIXXZWTCCYGA-UHFFFAOYSA-N
MW2984.04 g/mol
LogP-8.28
Rot. Bonds46

About CID 165075637

CID 165075637 (PubChem CID 165075637) has the molecular formula C116H104B76Br2N12O11S5-2 and a molecular weight of 2984.04 g/mol.

Molecular Properties

Compound NameCID 165075637
PubChem CID165075637
Molecular FormulaC116H104B76Br2N12O11S5-2
Molecular Weight2984.04 g/mol
Exact Mass2995.20
IUPAC Name—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3scc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1csc2ncc(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].[C-]#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C23H23N5O2S2.C20H27BN2O3S.C20H6.C18H.C14H15BrN2OS.C12H24B2O4.C9H8BrN3OS.B73/c1-24-22(30)28-23-27-18-8-7-13(10-19(18)32-23)14-9-16-17(12-31-21(16)25-11-14)20(29)26-15-5-3-2-4-6-15;1-19(2)20(3,4)26-21(25-19)13-10-15-16(12-27-18(15)22-11-13)17(24)23-14-8-6-5-7-9-14;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;15-9-6-11-12(8-19-14(11)16-7-9)13(18)17-10-4-2-1-3-5-10;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/h7-12,15H,2-6H2,1H3,(H,26,29)(H2,24,27,28,30);10-12,14H,5-9H2,1-4H3,(H,23,24);1-2H3;1H;6-8,10H,1-5H2,(H,17,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;;-1;;;;-1
InChIKeyDTFIXXZWTCCYGA-UHFFFAOYSA-N
XLogP-8.28
TPSA289.39 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.04
LogP ≤ 5-8.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165075637?
The IUPAC name of CID 165075637 (CID 165075637) is not available.
What is the SMILES notation for CID 165075637?
The canonical SMILES for CID 165075637 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3scc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1csc2ncc(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].[C-]#CC#CC#CC#CC#CC#CC#CC#CC#C.
What is the InChIKey of CID 165075637?
The InChIKey is DTFIXXZWTCCYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2.C20H27BN2O3S.C20H6.C18H.C14H15BrN2OS.C12H24B2O4.C9H8BrN3OS.B73/c1-24-22(30)28-23-27-18-8-7-13(10-19(18)32-23)14-9-16-17(12-31-21(16)25-11-14)20(29)26-15-5-3-2-4-6-15;1-19(2)20(3,4)26-21(25-19)13-10-15-16(12-27-18(15)22-11-13)17(24)23-14-8-6-5-7-9-14;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;15-9-6-11-12(8-19-14(11)16-7-9)13(18)17-10-4-2-1-3-5-10;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/h7-12,15H,2-6H2,1H3,(H,26,29)(H2,24,27,28,30);10-12,14H,5-9H2,1-4H3,(H,23,24);1-2H3;1H;6-8,10H,1-5H2,(H,17,18);1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;;-1;;;;-1.
What are the key properties of CID 165075637?
CID 165075637 has a molecular weight of 2984.04 g/mol, XLogP of -8.28, 46 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165075637 is sourced from PubChem (CID 165075637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).