CID 160639914

C271H463B37F6N49O81 — CID 160639914

IUPAC—
SMILESCC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].NCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B(B([B])[B])B(B([B])[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/C86H141F6N21O22.C83H144N6O22.C61H117N19O14.C41H61N3O23.B15.B13.B5.B4/c1-59(114)14-11-43-99-68(123)20-31-81(30-18-66(121)16-13-42-94-61(3)116,32-21-69(124)100-44-12-15-60(2)115)58-67(122)19-33-82(110-76(131)17-9-8-10-45-109-113-93,40-28-77(132)111-83(34-22-70(125)101-50-46-95-62(4)117,35-23-71(126)102-51-47-96-63(5)118)36-24-72(127)103-52-48-97-64(6)119)41-29-78(133)112-84(37-25-73(128)104-53-49-98-65(7)120,38-26-74(129)105-54-56-107-79(134)85(87,88)89)39-27-75(130)106-55-57-108-80(135)86(90,91)92;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7;1-4-5(2)3;1-4(2)3/h8-58H2,1-7H3,(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,135)(H,110,131)(H,111,132)(H,112,133);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;;;
InChIKeySVELZSOARZXNFE-UHFFFAOYSA-N
MW6217.98 g/mol
LogP2.44
Rot. Bonds238

About CID 160639914

CID 160639914 (PubChem CID 160639914) has the molecular formula C271H463B37F6N49O81 and a molecular weight of 6217.98 g/mol.

Molecular Properties

Compound NameCID 160639914
PubChem CID160639914
Molecular FormulaC271H463B37F6N49O81
Molecular Weight6217.98 g/mol
Exact Mass6221.70
IUPAC Name—
SMILESCC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].NCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B(B([B])[B])B(B([B])[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/C86H141F6N21O22.C83H144N6O22.C61H117N19O14.C41H61N3O23.B15.B13.B5.B4/c1-59(114)14-11-43-99-68(123)20-31-81(30-18-66(121)16-13-42-94-61(3)116,32-21-69(124)100-44-12-15-60(2)115)58-67(122)19-33-82(110-76(131)17-9-8-10-45-109-113-93,40-28-77(132)111-83(34-22-70(125)101-50-46-95-62(4)117,35-23-71(126)102-51-47-96-63(5)118)36-24-72(127)103-52-48-97-64(6)119)41-29-78(133)112-84(37-25-73(128)104-53-49-98-65(7)120,38-26-74(129)105-54-56-107-79(134)85(87,88)89)39-27-75(130)106-55-57-108-80(135)86(90,91)92;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7;1-4-5(2)3;1-4(2)3/h8-58H2,1-7H3,(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,135)(H,110,131)(H,111,132)(H,112,133);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;;;
InChIKeySVELZSOARZXNFE-UHFFFAOYSA-N
XLogP2.44
TPSA2075.21 Ų
H-Bond Donors50
H-Bond Acceptors83
Rotatable Bonds238
Heavy Atoms444
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006217.98
LogP ≤ 52.44
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1083

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Frequently Asked Questions

What is the IUPAC name of CID 160639914?
The IUPAC name of CID 160639914 (CID 160639914) is not available.
What is the SMILES notation for CID 160639914?
The canonical SMILES for CID 160639914 is CC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].NCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B(B([B])[B])B(B([B])[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 160639914?
The InChIKey is SVELZSOARZXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H141F6N21O22.C83H144N6O22.C61H117N19O14.C41H61N3O23.B15.B13.B5.B4/c1-59(114)14-11-43-99-68(123)20-31-81(30-18-66(121)16-13-42-94-61(3)116,32-21-69(124)100-44-12-15-60(2)115)58-67(122)19-33-82(110-76(131)17-9-8-10-45-109-113-93,40-28-77(132)111-83(34-22-70(125)101-50-46-95-62(4)117,35-23-71(126)102-51-47-96-63(5)118)36-24-72(127)103-52-48-97-64(6)119)41-29-78(133)112-84(37-25-73(128)104-53-49-98-65(7)120,38-26-74(129)105-54-56-107-79(134)85(87,88)89)39-27-75(130)106-55-57-108-80(135)86(90,91)92;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7;1-4-5(2)3;1-4(2)3/h8-58H2,1-7H3,(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,135)(H,110,131)(H,111,132)(H,112,133);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;;;.
What are the key properties of CID 160639914?
CID 160639914 has a molecular weight of 6217.98 g/mol, XLogP of 2.44, 238 rotatable bonds, 50 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160639914 is sourced from PubChem (CID 160639914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).