CID 157290172

C130H139B7N12O22+8 — CID 157290172

IUPAC—
SMILESC=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3C)c2)c[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C130H135B7N12O22/c1-91(2)119(150)54-9-6-12-57-122(153)116(139-130(157)118(141-128(155)112-70-108(86-149(90-112)82-104-43-21-28-61-126(104)171-134-161)96-46-32-64-143(73-96)76-98-37-15-22-48-113(98)135(162)163)53-8-5-11-56-121(152)110-68-106(84-148(88-110)81-103-42-20-27-60-125(103)170-133-160)94-44-31-63-142(72-94)71-93-36-14-13-35-92(93)3)51-29-30-62-138-129(156)117(140-127(154)111-69-107(85-147(89-111)78-100-39-17-24-50-115(100)137(166)167)97-47-34-66-145(75-97)80-102-41-19-26-59-124(102)169-132-159)52-7-4-10-55-120(151)109-67-105(83-146(87-109)77-99-38-16-23-49-114(99)136(164)165)95-45-33-65-144(74-95)79-101-40-18-25-58-123(101)168-131-158/h13-28,31-50,58-61,63-70,72-75,83-90,116-118,158-167H,1,4-12,29-30,51-57,62,71,76-82H2,2-3H3/q+4/p+4
InChIKeyQZCLWIJGZOAWGU-UHFFFAOYSA-R
MW2297.29 g/mol
LogP8.01
Rot. Bonds65

About CID 157290172

CID 157290172 (PubChem CID 157290172) has the molecular formula C130H139B7N12O22+8 and a molecular weight of 2297.29 g/mol.

Molecular Properties

Compound NameCID 157290172
PubChem CID157290172
Molecular FormulaC130H139B7N12O22+8
Molecular Weight2297.29 g/mol
Exact Mass2297.07
IUPAC Name—
SMILESC=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3C)c2)c[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C130H135B7N12O22/c1-91(2)119(150)54-9-6-12-57-122(153)116(139-130(157)118(141-128(155)112-70-108(86-149(90-112)82-104-43-21-28-61-126(104)171-134-161)96-46-32-64-143(73-96)76-98-37-15-22-48-113(98)135(162)163)53-8-5-11-56-121(152)110-68-106(84-148(88-110)81-103-42-20-27-60-125(103)170-133-160)94-44-31-63-142(72-94)71-93-36-14-13-35-92(93)3)51-29-30-62-138-129(156)117(140-127(154)111-69-107(85-147(89-111)78-100-39-17-24-50-115(100)137(166)167)97-47-34-66-145(75-97)80-102-41-19-26-59-124(102)169-132-159)52-7-4-10-55-120(151)109-67-105(83-146(87-109)77-99-38-16-23-49-114(99)136(164)165)95-45-33-65-144(74-95)79-101-40-18-25-58-123(101)168-131-158/h13-28,31-50,58-61,63-70,72-75,83-90,116-118,158-167H,1,4-12,29-30,51-57,62,71,76-82H2,2-3H3/q+4/p+4
InChIKeyQZCLWIJGZOAWGU-UHFFFAOYSA-R
XLogP8.01
TPSA454.94 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds65
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.29
LogP ≤ 58.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157290172?
The IUPAC name of CID 157290172 (CID 157290172) is not available.
What is the SMILES notation for CID 157290172?
The canonical SMILES for CID 157290172 is C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)C(CCCCCC(=O)c1cc(-c2ccc[n+](Cc3ccccc3C)c2)c[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1.
What is the InChIKey of CID 157290172?
The InChIKey is QZCLWIJGZOAWGU-UHFFFAOYSA-R. The full InChI is InChI=1S/C130H135B7N12O22/c1-91(2)119(150)54-9-6-12-57-122(153)116(139-130(157)118(141-128(155)112-70-108(86-149(90-112)82-104-43-21-28-61-126(104)171-134-161)96-46-32-64-143(73-96)76-98-37-15-22-48-113(98)135(162)163)53-8-5-11-56-121(152)110-68-106(84-148(88-110)81-103-42-20-27-60-125(103)170-133-160)94-44-31-63-142(72-94)71-93-36-14-13-35-92(93)3)51-29-30-62-138-129(156)117(140-127(154)111-69-107(85-147(89-111)78-100-39-17-24-50-115(100)137(166)167)97-47-34-66-145(75-97)80-102-41-19-26-59-124(102)169-132-159)52-7-4-10-55-120(151)109-67-105(83-146(87-109)77-99-38-16-23-49-114(99)136(164)165)95-45-33-65-144(74-95)79-101-40-18-25-58-123(101)168-131-158/h13-28,31-50,58-61,63-70,72-75,83-90,116-118,158-167H,1,4-12,29-30,51-57,62,71,76-82H2,2-3H3/q+4/p+4.
What are the key properties of CID 157290172?
CID 157290172 has a molecular weight of 2297.29 g/mol, XLogP of 8.01, 65 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157290172 is sourced from PubChem (CID 157290172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).