CID 161374311

C190H300B23F27N39O60 — CID 161374311

IUPAC—
SMILESC#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)CCCNC(=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]
InChIInChI=1S/C81H112F27N17O21.C61H117N19O14.C41H61N3O23.C7H10O2.B14.B5.B4/c82-73(83,84)51(129)7-3-33-110-53(131)12-22-69(21-9-48(126)5-1-35-117-62(140)75(88,89)90,23-13-54(132)111-34-4-8-52(130)74(85,86)87)47-50(128)10-24-70(109,25-14-60(138)124-71(27-11-49(127)6-2-36-118-63(141)76(91,92)93,28-16-55(133)112-37-42-119-64(142)77(94,95)96)29-17-56(134)113-38-43-120-65(143)78(97,98)99)26-15-61(139)125-72(30-18-57(135)114-39-44-121-66(144)79(100,101)102,31-19-58(136)115-40-45-122-67(145)80(103,104)105)32-20-59(137)116-41-46-123-68(146)81(106,107)108;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(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1-47,109H2,(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);;;
InChIKeyXXUPXVCUORUPFY-UHFFFAOYSA-N
MW4852.33 g/mol
LogP-3.77
Rot. Bonds183

About CID 161374311

CID 161374311 (PubChem CID 161374311) has the molecular formula C190H300B23F27N39O60 and a molecular weight of 4852.33 g/mol.

Molecular Properties

Compound NameCID 161374311
PubChem CID161374311
Molecular FormulaC190H300B23F27N39O60
Molecular Weight4852.33 g/mol
Exact Mass4854.33
IUPAC Name—
SMILESC#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)CCCNC(=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]
InChIInChI=1S/C81H112F27N17O21.C61H117N19O14.C41H61N3O23.C7H10O2.B14.B5.B4/c82-73(83,84)51(129)7-3-33-110-53(131)12-22-69(21-9-48(126)5-1-35-117-62(140)75(88,89)90,23-13-54(132)111-34-4-8-52(130)74(85,86)87)47-50(128)10-24-70(109,25-14-60(138)124-71(27-11-49(127)6-2-36-118-63(141)76(91,92)93,28-16-55(133)112-37-42-119-64(142)77(94,95)96)29-17-56(134)113-38-43-120-65(143)78(97,98)99)26-15-61(139)125-72(30-18-57(135)114-39-44-121-66(144)79(100,101)102,31-19-58(136)115-40-45-122-67(145)80(103,104)105)32-20-59(137)116-41-46-123-68(146)81(106,107)108;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(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1-47,109H2,(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);;;
InChIKeyXXUPXVCUORUPFY-UHFFFAOYSA-N
XLogP-3.77
TPSA1658.81 Ų
H-Bond Donors47
H-Bond Acceptors60
Rotatable Bonds183
Heavy Atoms339
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004852.33
LogP ≤ 5-3.77
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of CID 161374311?
The IUPAC name of CID 161374311 (CID 161374311) is not available.
What is the SMILES notation for CID 161374311?
The canonical SMILES for CID 161374311 is 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)CCCNC(=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].
What is the InChIKey of CID 161374311?
The InChIKey is XXUPXVCUORUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H112F27N17O21.C61H117N19O14.C41H61N3O23.C7H10O2.B14.B5.B4/c82-73(83,84)51(129)7-3-33-110-53(131)12-22-69(21-9-48(126)5-1-35-117-62(140)75(88,89)90,23-13-54(132)111-34-4-8-52(130)74(85,86)87)47-50(128)10-24-70(109,25-14-60(138)124-71(27-11-49(127)6-2-36-118-63(141)76(91,92)93,28-16-55(133)112-37-42-119-64(142)77(94,95)96)29-17-56(134)113-38-43-120-65(143)78(97,98)99)26-15-61(139)125-72(30-18-57(135)114-39-44-121-66(144)79(100,101)102,31-19-58(136)115-40-45-122-67(145)80(103,104)105)32-20-59(137)116-41-46-123-68(146)81(106,107)108;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(2)13(10(3)4)14(11(5)6)12(7)8;1-4-5(2)3;1-4(2)3/h1-47,109H2,(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 161374311?
CID 161374311 has a molecular weight of 4852.33 g/mol, XLogP of -3.77, 183 rotatable bonds, 47 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161374311 is sourced from PubChem (CID 161374311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).