CID 157454179

C276H418B38F54N58O82 — CID 157454179

IUPAC—
SMILESC#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.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])[B]
InChIInChI=1S/C87H119F27N18O22.C80H111F27N18O21.C61H117N19O14.C41H61N3O23.C7H10O2.B15.B14.B5.B4/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;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;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);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);1H,3-6H2,(H,8,9);;;;
InChIKeyCDXYWAOYRWJJLT-UHFFFAOYSA-N
MW7297.45 g/mol
LogP-5.81
Rot. Bonds263

About CID 157454179

CID 157454179 (PubChem CID 157454179) has the molecular formula C276H418B38F54N58O82 and a molecular weight of 7297.45 g/mol.

Molecular Properties

Compound NameCID 157454179
PubChem CID157454179
Molecular FormulaC276H418B38F54N58O82
Molecular Weight7297.45 g/mol
Exact Mass7301.30
IUPAC Name—
SMILESC#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.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])[B]
InChIInChI=1S/C87H119F27N18O22.C80H111F27N18O21.C61H117N19O14.C41H61N3O23.C7H10O2.B15.B14.B5.B4/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;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;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);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);1H,3-6H2,(H,8,9);;;;
InChIKeyCDXYWAOYRWJJLT-UHFFFAOYSA-N
XLogP-5.81
TPSA2262.92 Ų
H-Bond Donors66
H-Bond Acceptors82
Rotatable Bonds263
Heavy Atoms508
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007297.45
LogP ≤ 5-5.81
H-Bond Donors ≤ 566
H-Bond Acceptors ≤ 1082

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Frequently Asked Questions

What is the IUPAC name of CID 157454179?
The IUPAC name of CID 157454179 (CID 157454179) is not available.
What is the SMILES notation for CID 157454179?
The canonical SMILES for CID 157454179 is C#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.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])[B].
What is the InChIKey of CID 157454179?
The InChIKey is CDXYWAOYRWJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H119F27N18O22.C80H111F27N18O21.C61H117N19O14.C41H61N3O23.C7H10O2.B15.B14.B5.B4/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;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;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);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);1H,3-6H2,(H,8,9);;;;.
What are the key properties of CID 157454179?
CID 157454179 has a molecular weight of 7297.45 g/mol, XLogP of -5.81, 263 rotatable bonds, 66 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157454179 is sourced from PubChem (CID 157454179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).