CID 161157625

C80H104B202F3N15O13S3-6 — CID 161157625

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.CN1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCNCC3)CC4)cc2s1)C1CC1.O=C(O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B][BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-].[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C29H33N5O5S.C25H27N5O3S.C24H25N5O3S.C2HF3O2.B68.B67H18.B67/c1-29(2,3)39-27(36)33-11-8-20(9-12-33)38-28(37)34-13-10-21-23(34)14-19(16-30-21)18-6-7-22-24(15-18)40-26(31-22)32-25(35)17-4-5-17;1-29-9-6-18(7-10-29)33-25(32)30-11-8-19-21(30)12-17(14-26-19)16-4-5-20-22(13-16)34-24(27-20)28-23(31)15-2-3-15;30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(26-13-16)7-10-29(20)24(31)32-17-5-8-25-9-6-17;3-2(4,5)1(6)7;1-36(2)53(35)62(54(37(3)4)38(5)6)66(61(51(31)32)52(33)34)68(65(59(47(23)24)48(25)26)60(49(27)28)50(29)30)67(63(55(39(7)8)40(9)10)56(41(11)12)42(13)14)64(57(43(15)16)44(17)18)58(45(19)20)46(21)22;2*1-35-52(34)61(53(36(2)3)37(4)5)65(60(50(30)31)51(32)33)67(64(58(46(22)23)47(24)25)59(48(26)27)49(28)29)66(62(54(38(6)7)39(8)9)55(40(10)11)41(12)13)63(56(42(14)15)43(16)17)57(44(18)19)45(20)21/h6-7,14-17,20H,4-5,8-13H2,1-3H3,(H,31,32,35);4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31);3-4,11-14,17,25H,1-2,5-10H2,(H,27,28,30);(H,6,7);;1-6H3;/q;;;;;-6;
InChIKeyBYCVKDADWWBMDZ-UHFFFAOYSA-N
MW3821.02 g/mol
LogP-67.24
Rot. Bonds108

About CID 161157625

CID 161157625 (PubChem CID 161157625) has the molecular formula C80H104B202F3N15O13S3-6 and a molecular weight of 3821.02 g/mol.

Molecular Properties

Compound NameCID 161157625
PubChem CID161157625
Molecular FormulaC80H104B202F3N15O13S3-6
Molecular Weight3821.02 g/mol
Exact Mass3859.59
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.CN1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCNCC3)CC4)cc2s1)C1CC1.O=C(O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B][BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-].[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C29H33N5O5S.C25H27N5O3S.C24H25N5O3S.C2HF3O2.B68.B67H18.B67/c1-29(2,3)39-27(36)33-11-8-20(9-12-33)38-28(37)34-13-10-21-23(34)14-19(16-30-21)18-6-7-22-24(15-18)40-26(31-22)32-25(35)17-4-5-17;1-29-9-6-18(7-10-29)33-25(32)30-11-8-19-21(30)12-17(14-26-19)16-4-5-20-22(13-16)34-24(27-20)28-23(31)15-2-3-15;30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(26-13-16)7-10-29(20)24(31)32-17-5-8-25-9-6-17;3-2(4,5)1(6)7;1-36(2)53(35)62(54(37(3)4)38(5)6)66(61(51(31)32)52(33)34)68(65(59(47(23)24)48(25)26)60(49(27)28)50(29)30)67(63(55(39(7)8)40(9)10)56(41(11)12)42(13)14)64(57(43(15)16)44(17)18)58(45(19)20)46(21)22;2*1-35-52(34)61(53(36(2)3)37(4)5)65(60(50(30)31)51(32)33)67(64(58(46(22)23)47(24)25)59(48(26)27)49(28)29)66(62(54(38(6)7)39(8)9)55(40(10)11)41(12)13)63(56(42(14)15)43(16)17)57(44(18)19)45(20)21/h6-7,14-17,20H,4-5,8-13H2,1-3H3,(H,31,32,35);4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31);3-4,11-14,17,25H,1-2,5-10H2,(H,27,28,30);(H,6,7);;1-6H3;/q;;;;;-6;
InChIKeyBYCVKDADWWBMDZ-UHFFFAOYSA-N
XLogP-67.24
TPSA335.37 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds108
Heavy Atoms316
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003821.02
LogP ≤ 5-67.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 161157625?
The IUPAC name of CID 161157625 (CID 161157625) is not available.
What is the SMILES notation for CID 161157625?
The canonical SMILES for CID 161157625 is CC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.CN1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCNCC3)CC4)cc2s1)C1CC1.O=C(O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B][BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-].[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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 161157625?
The InChIKey is BYCVKDADWWBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S.C25H27N5O3S.C24H25N5O3S.C2HF3O2.B68.B67H18.B67/c1-29(2,3)39-27(36)33-11-8-20(9-12-33)38-28(37)34-13-10-21-23(34)14-19(16-30-21)18-6-7-22-24(15-18)40-26(31-22)32-25(35)17-4-5-17;1-29-9-6-18(7-10-29)33-25(32)30-11-8-19-21(30)12-17(14-26-19)16-4-5-20-22(13-16)34-24(27-20)28-23(31)15-2-3-15;30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(26-13-16)7-10-29(20)24(31)32-17-5-8-25-9-6-17;3-2(4,5)1(6)7;1-36(2)53(35)62(54(37(3)4)38(5)6)66(61(51(31)32)52(33)34)68(65(59(47(23)24)48(25)26)60(49(27)28)50(29)30)67(63(55(39(7)8)40(9)10)56(41(11)12)42(13)14)64(57(43(15)16)44(17)18)58(45(19)20)46(21)22;2*1-35-52(34)61(53(36(2)3)37(4)5)65(60(50(30)31)51(32)33)67(64(58(46(22)23)47(24)25)59(48(26)27)49(28)29)66(62(54(38(6)7)39(8)9)55(40(10)11)41(12)13)63(56(42(14)15)43(16)17)57(44(18)19)45(20)21/h6-7,14-17,20H,4-5,8-13H2,1-3H3,(H,31,32,35);4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31);3-4,11-14,17,25H,1-2,5-10H2,(H,27,28,30);(H,6,7);;1-6H3;/q;;;;;-6;.
What are the key properties of CID 161157625?
CID 161157625 has a molecular weight of 3821.02 g/mol, XLogP of -67.24, 108 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161157625 is sourced from PubChem (CID 161157625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).