2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine

C184H318N4O12 — CID 122223352

IUPAC2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)nc(-c3nc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)n3)n2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C184H318N4O12/c1-13-25-37-49-61-73-85-97-109-121-141-189-171-153-163(154-172(190-142-122-110-98-86-74-62-50-38-26-14-2)179(171)197-149-129-117-105-93-81-69-57-45-33-21-9)133-137-167-161-168(138-134-164-155-173(191-143-123-111-99-87-75-63-51-39-27-15-3)180(198-150-130-118-106-94-82-70-58-46-34-22-10)174(156-164)192-144-124-112-100-88-76-64-52-40-28-16-4)186-183(185-167)184-187-169(139-135-165-157-175(193-145-125-113-101-89-77-65-53-41-29-17-5)181(199-151-131-119-107-95-83-71-59-47-35-23-11)176(158-165)194-146-126-114-102-90-78-66-54-42-30-18-6)162-170(188-184)140-136-166-159-177(195-147-127-115-103-91-79-67-55-43-31-19-7)182(200-152-132-120-108-96-84-72-60-48-36-24-12)178(160-166)196-148-128-116-104-92-80-68-56-44-32-20-8/h133-140,153-162H,13-132,141-152H2,1-12H3/b137-133+,138-134+,139-135+,140-136+
InChIKeyQXDDTGRCRBCBEQ-CEZNKEESSA-N
MW2778.58 g/mol
LogP61.21
Rot. Bonds153

About 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine

2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine (PubChem CID 122223352) has the molecular formula C184H318N4O12 and a molecular weight of 2778.58 g/mol. Its IUPAC name is 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
PubChem CID122223352
Molecular FormulaC184H318N4O12
Molecular Weight2778.58 g/mol
Exact Mass2776.44
IUPAC Name2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)nc(-c3nc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)n3)n2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C184H318N4O12/c1-13-25-37-49-61-73-85-97-109-121-141-189-171-153-163(154-172(190-142-122-110-98-86-74-62-50-38-26-14-2)179(171)197-149-129-117-105-93-81-69-57-45-33-21-9)133-137-167-161-168(138-134-164-155-173(191-143-123-111-99-87-75-63-51-39-27-15-3)180(198-150-130-118-106-94-82-70-58-46-34-22-10)174(156-164)192-144-124-112-100-88-76-64-52-40-28-16-4)186-183(185-167)184-187-169(139-135-165-157-175(193-145-125-113-101-89-77-65-53-41-29-17-5)181(199-151-131-119-107-95-83-71-59-47-35-23-11)176(158-165)194-146-126-114-102-90-78-66-54-42-30-18-6)162-170(188-184)140-136-166-159-177(195-147-127-115-103-91-79-67-55-43-31-19-7)182(200-152-132-120-108-96-84-72-60-48-36-24-12)178(160-166)196-148-128-116-104-92-80-68-56-44-32-20-8/h133-140,153-162H,13-132,141-152H2,1-12H3/b137-133+,138-134+,139-135+,140-136+
InChIKeyQXDDTGRCRBCBEQ-CEZNKEESSA-N
XLogP61.21
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds153
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002778.58
LogP ≤ 561.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine with MolForge

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Related Compounds

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CID 132542510
3,4,5-trihexoxybenzaldehyde
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5-ethenyl-1,2,3-trihexoxybenzene
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CID 91267120
chloroplatinum(1+);2-[2,4-difluoro-5-[5-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]-2-pyridinyl]benzene-6-id-1-yl]-5-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyridine
CID 59621367
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine?
The IUPAC name of 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine (CID 122223352) is 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine.
What is the SMILES notation for 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine?
The canonical SMILES for 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine is CCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)nc(-c3nc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(/C=C/c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)n3)n2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine?
The InChIKey is QXDDTGRCRBCBEQ-CEZNKEESSA-N. The full InChI is InChI=1S/C184H318N4O12/c1-13-25-37-49-61-73-85-97-109-121-141-189-171-153-163(154-172(190-142-122-110-98-86-74-62-50-38-26-14-2)179(171)197-149-129-117-105-93-81-69-57-45-33-21-9)133-137-167-161-168(138-134-164-155-173(191-143-123-111-99-87-75-63-51-39-27-15-3)180(198-150-130-118-106-94-82-70-58-46-34-22-10)174(156-164)192-144-124-112-100-88-76-64-52-40-28-16-4)186-183(185-167)184-187-169(139-135-165-157-175(193-145-125-113-101-89-77-65-53-41-29-17-5)181(199-151-131-119-107-95-83-71-59-47-35-23-11)176(158-165)194-146-126-114-102-90-78-66-54-42-30-18-6)162-170(188-184)140-136-166-159-177(195-147-127-115-103-91-79-67-55-43-31-19-7)182(200-152-132-120-108-96-84-72-60-48-36-24-12)178(160-166)196-148-128-116-104-92-80-68-56-44-32-20-8/h133-140,153-162H,13-132,141-152H2,1-12H3/b137-133+,138-134+,139-135+,140-136+.
What are the key properties of 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine?
2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine has a molecular weight of 2778.58 g/mol, XLogP of 61.21, 153 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine is sourced from PubChem (CID 122223352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).