CID 159295043

C99H174B9N24O37 — CID 159295043

IUPAC—
SMILESNCCNC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(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)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C59H115N21O14.C40H59N3O23.B5.B4/c60-25-34-69-45(82)2-13-56(14-3-46(83)70-35-26-61,15-4-47(84)71-36-27-62)43-44(81)1-22-59(80(93)94,23-11-54(91)78-57(16-5-48(85)72-37-28-63,17-6-49(86)73-38-29-64)18-7-50(87)74-39-30-65)24-12-55(92)79-58(19-8-51(88)75-40-31-66,20-9-52(89)76-41-32-67)21-10-53(90)77-42-33-68;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-43,60-68H2,(H,69,82)(H,70,83)(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);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;
InChIKeyRHCVEYCWJPWMFV-UHFFFAOYSA-N
MW2389.92 g/mol
LogP-7.34
Rot. Bonds100

About CID 159295043

CID 159295043 (PubChem CID 159295043) has the molecular formula C99H174B9N24O37 and a molecular weight of 2389.92 g/mol.

Molecular Properties

Compound NameCID 159295043
PubChem CID159295043
Molecular FormulaC99H174B9N24O37
Molecular Weight2389.92 g/mol
Exact Mass2390.33
IUPAC Name—
SMILESNCCNC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(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)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C59H115N21O14.C40H59N3O23.B5.B4/c60-25-34-69-45(82)2-13-56(14-3-46(83)70-35-26-61,15-4-47(84)71-36-27-62)43-44(81)1-22-59(80(93)94,23-11-54(91)78-57(16-5-48(85)72-37-28-63,17-6-49(86)73-38-29-64)18-7-50(87)74-39-30-65)24-12-55(92)79-58(19-8-51(88)75-40-31-66,20-9-52(89)76-41-32-67)21-10-53(90)77-42-33-68;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-43,60-68H2,(H,69,82)(H,70,83)(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);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;
InChIKeyRHCVEYCWJPWMFV-UHFFFAOYSA-N
XLogP-7.34
TPSA1068.60 Ų
H-Bond Donors31
H-Bond Acceptors37
Rotatable Bonds100
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002389.92
LogP ≤ 5-7.34
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159295043?
The IUPAC name of CID 159295043 (CID 159295043) is not available.
What is the SMILES notation for CID 159295043?
The canonical SMILES for CID 159295043 is NCCNC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(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)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 159295043?
The InChIKey is RHCVEYCWJPWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H115N21O14.C40H59N3O23.B5.B4/c60-25-34-69-45(82)2-13-56(14-3-46(83)70-35-26-61,15-4-47(84)71-36-27-62)43-44(81)1-22-59(80(93)94,23-11-54(91)78-57(16-5-48(85)72-37-28-63,17-6-49(86)73-38-29-64)18-7-50(87)74-39-30-65)24-12-55(92)79-58(19-8-51(88)75-40-31-66,20-9-52(89)76-41-32-67)21-10-53(90)77-42-33-68;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-43,60-68H2,(H,69,82)(H,70,83)(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);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;.
What are the key properties of CID 159295043?
CID 159295043 has a molecular weight of 2389.92 g/mol, XLogP of -7.34, 100 rotatable bonds, 31 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159295043 is sourced from PubChem (CID 159295043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).