CID 165008844

C89H78B75Br2N10O10S2-3 — CID 165008844

IUPAC—
SMILESCC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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#C[CH2-]
InChIInChI=1S/C23H23N5O3S.C16H6.C15H2.C14H15BrN2O2.C12H24B2O4.C9H8BrN3OS.B73/c1-24-21(29)27-22-26-18-8-7-14(12-20(18)32-22)15-11-19-17(25-13-15)9-10-28(19)23(30)31-16-5-3-2-4-6-16;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;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/h7-13,16H,2-6H2,1H3,(H2,24,26,27,29);1-2H3;1H2;6-9,11H,1-5H2;1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;-2;;;;-1
InChIKeyGRTSBQIYEWXOJC-UHFFFAOYSA-N
MW2482.50 g/mol
LogP-11.76
Rot. Bonds41

About CID 165008844

CID 165008844 (PubChem CID 165008844) has the molecular formula C89H78B75Br2N10O10S2-3 and a molecular weight of 2482.50 g/mol.

Molecular Properties

Compound NameCID 165008844
PubChem CID165008844
Molecular FormulaC89H78B75Br2N10O10S2-3
Molecular Weight2482.50 g/mol
Exact Mass2494.07
IUPAC Name—
SMILESCC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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#C[CH2-]
InChIInChI=1S/C23H23N5O3S.C16H6.C15H2.C14H15BrN2O2.C12H24B2O4.C9H8BrN3OS.B73/c1-24-21(29)27-22-26-18-8-7-14(12-20(18)32-22)15-11-19-17(25-13-15)9-10-28(19)23(30)31-16-5-3-2-4-6-16;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;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/h7-13,16H,2-6H2,1H3,(H2,24,26,27,29);1-2H3;1H2;6-9,11H,1-5H2;1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;-2;;;;-1
InChIKeyGRTSBQIYEWXOJC-UHFFFAOYSA-N
XLogP-11.76
TPSA233.20 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms188
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002482.50
LogP ≤ 5-11.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 165008844?
The IUPAC name of CID 165008844 (CID 165008844) is not available.
What is the SMILES notation for CID 165008844?
The canonical SMILES for CID 165008844 is CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CNC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CNC(=O)Nc1nc2ccc(Br)cc2s1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[B]B([B])B([B][B-])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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#C[CH2-].
What is the InChIKey of CID 165008844?
The InChIKey is GRTSBQIYEWXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C16H6.C15H2.C14H15BrN2O2.C12H24B2O4.C9H8BrN3OS.B73/c1-24-21(29)27-22-26-18-8-7-14(12-20(18)32-22)15-11-19-17(25-13-15)9-10-28(19)23(30)31-16-5-3-2-4-6-16;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;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/h7-13,16H,2-6H2,1H3,(H2,24,26,27,29);1-2H3;1H2;6-9,11H,1-5H2;1-8H3;2-4H,1H3,(H2,11,12,13,14);/q;;-2;;;;-1.
What are the key properties of CID 165008844?
CID 165008844 has a molecular weight of 2482.50 g/mol, XLogP of -11.76, 41 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165008844 is sourced from PubChem (CID 165008844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).