CID 161434497

C216H62BN6O8Si — CID 161434497

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)[Si](C)(C)OCCCc1cn(CC(N)=O)c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2cc(CCCO)c3ccccc32)=C1c1c[nH]c2ccccc12.[B]
InChIInChI=1S/C163H4.C23H19N3O3.C19H30N2O2Si.C11H9NO3.B/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;27-11-5-6-14-13-26(19-10-4-2-7-15(14)19)21-20(22(28)25-23(21)29)17-12-24-18-9-3-1-8-16(17)18;1-19(2,3)24(4,5)23-12-8-9-15-13-21(14-18(20)22)17-11-7-6-10-16(15)17;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;/h1H,2H3;1-4,7-10,12-13,24,27H,5-6,11H2,(H,25,28,29);6-7,10-11,13H,8-9,12,14H2,1-5H3,(H2,20,22);2-6,12H,1H3;
InChIKeyDZSWIDJONCKBGY-UHFFFAOYSA-N
MW2907.80 g/mol
LogP9.21
Rot. Bonds14

About CID 161434497

CID 161434497 (PubChem CID 161434497) has the molecular formula C216H62BN6O8Si and a molecular weight of 2907.80 g/mol.

Molecular Properties

Compound NameCID 161434497
PubChem CID161434497
Molecular FormulaC216H62BN6O8Si
Molecular Weight2907.80 g/mol
Exact Mass2905.45
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)[Si](C)(C)OCCCc1cn(CC(N)=O)c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2cc(CCCO)c3ccccc32)=C1c1c[nH]c2ccccc12.[B]
InChIInChI=1S/C163H4.C23H19N3O3.C19H30N2O2Si.C11H9NO3.B/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;27-11-5-6-14-13-26(19-10-4-2-7-15(14)19)21-20(22(28)25-23(21)29)17-12-24-18-9-3-1-8-16(17)18;1-19(2,3)24(4,5)23-12-8-9-15-13-21(14-18(20)22)17-11-7-6-10-16(15)17;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;/h1H,2H3;1-4,7-10,12-13,24,27H,5-6,11H2,(H,25,28,29);6-7,10-11,13H,8-9,12,14H2,1-5H3,(H2,20,22);2-6,12H,1H3;
InChIKeyDZSWIDJONCKBGY-UHFFFAOYSA-N
XLogP9.21
TPSA203.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms232
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002907.80
LogP ≤ 59.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161434497?
The IUPAC name of CID 161434497 (CID 161434497) is not available.
What is the SMILES notation for CID 161434497?
The canonical SMILES for CID 161434497 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)[Si](C)(C)OCCCc1cn(CC(N)=O)c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2cc(CCCO)c3ccccc32)=C1c1c[nH]c2ccccc12.[B].
What is the InChIKey of CID 161434497?
The InChIKey is DZSWIDJONCKBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C163H4.C23H19N3O3.C19H30N2O2Si.C11H9NO3.B/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;27-11-5-6-14-13-26(19-10-4-2-7-15(14)19)21-20(22(28)25-23(21)29)17-12-24-18-9-3-1-8-16(17)18;1-19(2,3)24(4,5)23-12-8-9-15-13-21(14-18(20)22)17-11-7-6-10-16(15)17;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;/h1H,2H3;1-4,7-10,12-13,24,27H,5-6,11H2,(H,25,28,29);6-7,10-11,13H,8-9,12,14H2,1-5H3,(H2,20,22);2-6,12H,1H3;.
What are the key properties of CID 161434497?
CID 161434497 has a molecular weight of 2907.80 g/mol, XLogP of 9.21, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161434497 is sourced from PubChem (CID 161434497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).