CID 159127204

C100H185B9Cl9N24O37 — CID 159127204

IUPAC—
SMILESCl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C59H115N21O14.C41H61N3O23.B5.B4.9ClH/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;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;1-4-5(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);1-25H2,(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);;;9*1H
InChIKeyDEFQZHONDQVKQE-UHFFFAOYSA-N
MW2732.10 g/mol
LogP-3.16
Rot. Bonds101

About CID 159127204

CID 159127204 (PubChem CID 159127204) has the molecular formula C100H185B9Cl9N24O37 and a molecular weight of 2732.10 g/mol.

Molecular Properties

Compound NameCID 159127204
PubChem CID159127204
Molecular FormulaC100H185B9Cl9N24O37
Molecular Weight2732.10 g/mol
Exact Mass2728.14
IUPAC Name—
SMILESCl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C59H115N21O14.C41H61N3O23.B5.B4.9ClH/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;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;1-4-5(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);1-25H2,(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);;;9*1H
InChIKeyDEFQZHONDQVKQE-UHFFFAOYSA-N
XLogP-3.16
TPSA1068.60 Ų
H-Bond Donors31
H-Bond Acceptors37
Rotatable Bonds101
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002732.10
LogP ≤ 5-3.16
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 159127204?
The IUPAC name of CID 159127204 (CID 159127204) is not available.
What is the SMILES notation for CID 159127204?
The canonical SMILES for CID 159127204 is Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 159127204?
The InChIKey is DEFQZHONDQVKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H115N21O14.C41H61N3O23.B5.B4.9ClH/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;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;1-4-5(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);1-25H2,(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);;;9*1H.
What are the key properties of CID 159127204?
CID 159127204 has a molecular weight of 2732.10 g/mol, XLogP of -3.16, 101 rotatable bonds, 31 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159127204 is sourced from PubChem (CID 159127204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).