(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one

C174H234N3O12P3 — CID 177391691

IUPAC(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C\c2ccc(P3(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C174H234N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-67-73-139-184-157-109-97-151(98-110-157)169(178)133-91-145-79-121-163(122-80-145)190(164-123-81-146(82-124-164)92-134-170(179)152-99-111-158(112-100-152)185-140-74-68-62-56-50-44-38-32-26-20-14-8-2)175-191(165-125-83-147(84-126-165)93-135-171(180)153-101-113-159(114-102-153)186-141-75-69-63-57-51-45-39-33-27-21-15-9-3,166-127-85-148(86-128-166)94-136-172(181)154-103-115-160(116-104-154)187-142-76-70-64-58-52-46-40-34-28-22-16-10-4)177-192(176-190,167-129-87-149(88-130-167)95-137-173(182)155-105-117-161(118-106-155)188-143-77-71-65-59-53-47-41-35-29-23-17-11-5)168-131-89-150(90-132-168)96-138-174(183)156-107-119-162(120-108-156)189-144-78-72-66-60-54-48-42-36-30-24-18-12-6/h79-138H,7-78,139-144H2,1-6H3/b133-91-,134-92-,135-93-,136-94+,137-95-,138-96+
InChIKeyCOMXOVLYHVSENX-AQTULFIJSA-N
MW2652.72 g/mol
LogP50.16
Rot. Bonds108

About (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one

(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one (PubChem CID 177391691) has the molecular formula C174H234N3O12P3 and a molecular weight of 2652.72 g/mol. Its IUPAC name is (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
PubChem CID177391691
Molecular FormulaC174H234N3O12P3
Molecular Weight2652.72 g/mol
Exact Mass2650.70
IUPAC Name(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C\c2ccc(P3(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C174H234N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-67-73-139-184-157-109-97-151(98-110-157)169(178)133-91-145-79-121-163(122-80-145)190(164-123-81-146(82-124-164)92-134-170(179)152-99-111-158(112-100-152)185-140-74-68-62-56-50-44-38-32-26-20-14-8-2)175-191(165-125-83-147(84-126-165)93-135-171(180)153-101-113-159(114-102-153)186-141-75-69-63-57-51-45-39-33-27-21-15-9-3,166-127-85-148(86-128-166)94-136-172(181)154-103-115-160(116-104-154)187-142-76-70-64-58-52-46-40-34-28-22-16-10-4)177-192(176-190,167-129-87-149(88-130-167)95-137-173(182)155-105-117-161(118-106-155)188-143-77-71-65-59-53-47-41-35-29-23-17-11-5)168-131-89-150(90-132-168)96-138-174(183)156-107-119-162(120-108-156)189-144-78-72-66-60-54-48-42-36-30-24-18-12-6/h79-138H,7-78,139-144H2,1-6H3/b133-91-,134-92-,135-93-,136-94+,137-95-,138-96+
InChIKeyCOMXOVLYHVSENX-AQTULFIJSA-N
XLogP50.16
TPSA194.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds108
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002652.72
LogP ≤ 550.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one (CID 177391691) is (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCOc1ccc(C(=O)/C=C\c2ccc(P3(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=NP(c4ccc(/C=C\C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)(c4ccc(/C=C/C(=O)c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)=N3)cc2)cc1.
What is the InChIKey of (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one?
The InChIKey is COMXOVLYHVSENX-AQTULFIJSA-N. The full InChI is InChI=1S/C174H234N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-67-73-139-184-157-109-97-151(98-110-157)169(178)133-91-145-79-121-163(122-80-145)190(164-123-81-146(82-124-164)92-134-170(179)152-99-111-158(112-100-152)185-140-74-68-62-56-50-44-38-32-26-20-14-8-2)175-191(165-125-83-147(84-126-165)93-135-171(180)153-101-113-159(114-102-153)186-141-75-69-63-57-51-45-39-33-27-21-15-9-3,166-127-85-148(86-128-166)94-136-172(181)154-103-115-160(116-104-154)187-142-76-70-64-58-52-46-40-34-28-22-16-10-4)177-192(176-190,167-129-87-149(88-130-167)95-137-173(182)155-105-117-161(118-106-155)188-143-77-71-65-59-53-47-41-35-29-23-17-11-5)168-131-89-150(90-132-168)96-138-174(183)156-107-119-162(120-108-156)189-144-78-72-66-60-54-48-42-36-30-24-18-12-6/h79-138H,7-78,139-144H2,1-6H3/b133-91-,134-92-,135-93-,136-94+,137-95-,138-96+.
What are the key properties of (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one?
(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one has a molecular weight of 2652.72 g/mol, XLogP of 50.16, 108 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 177391691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).