2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C162H114N15O6P3 — CID 132562543

IUPAC2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(OP3(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C162H114N15O6P3/c1-19-55-121(56-20-1)151-145(157(127-67-31-7-32-68-127)172(163-151)133-79-43-13-44-80-133)115-91-103-139(104-92-115)178-184(179-140-105-93-116(94-106-140)146-152(122-57-21-2-22-58-122)164-173(134-81-45-14-46-82-134)158(146)128-69-33-8-34-70-128)169-185(180-141-107-95-117(96-108-141)147-153(123-59-23-3-24-60-123)165-174(135-83-47-15-48-84-135)159(147)129-71-35-9-36-72-129,181-142-109-97-118(98-110-142)148-154(124-61-25-4-26-62-124)166-175(136-85-49-16-50-86-136)160(148)130-73-37-10-38-74-130)171-186(170-184,182-143-111-99-119(100-112-143)149-155(125-63-27-5-28-64-125)167-176(137-87-51-17-52-88-137)161(149)131-75-39-11-40-76-131)183-144-113-101-120(102-114-144)150-156(126-65-29-6-30-66-126)168-177(138-89-53-18-54-90-138)162(150)132-77-41-12-42-78-132/h1-114H
InChIKeyDBMMTNHBINGUDR-UHFFFAOYSA-N
MW2459.71 g/mol
LogP43.43
Rot. Bonds36

About 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 132562543) has the molecular formula C162H114N15O6P3 and a molecular weight of 2459.71 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID132562543
Molecular FormulaC162H114N15O6P3
Molecular Weight2459.71 g/mol
Exact Mass2457.83
IUPAC Name2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(OP3(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C162H114N15O6P3/c1-19-55-121(56-20-1)151-145(157(127-67-31-7-32-68-127)172(163-151)133-79-43-13-44-80-133)115-91-103-139(104-92-115)178-184(179-140-105-93-116(94-106-140)146-152(122-57-21-2-22-58-122)164-173(134-81-45-14-46-82-134)158(146)128-69-33-8-34-70-128)169-185(180-141-107-95-117(96-108-141)147-153(123-59-23-3-24-60-123)165-174(135-83-47-15-48-84-135)159(147)129-71-35-9-36-72-129,181-142-109-97-118(98-110-142)148-154(124-61-25-4-26-62-124)166-175(136-85-49-16-50-86-136)160(148)130-73-37-10-38-74-130)171-186(170-184,182-143-111-99-119(100-112-143)149-155(125-63-27-5-28-64-125)167-176(137-87-51-17-52-88-137)161(149)131-75-39-11-40-76-131)183-144-113-101-120(102-114-144)150-156(126-65-29-6-30-66-126)168-177(138-89-53-18-54-90-138)162(150)132-77-41-12-42-78-132/h1-114H
InChIKeyDBMMTNHBINGUDR-UHFFFAOYSA-N
XLogP43.43
TPSA199.38 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002459.71
LogP ≤ 543.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754
4-[1-(3-fluorophenyl)-3-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]phenol
CID 135693348
N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline
CID 59515054
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
4-methoxy-1,3,5-triphenylpyrazole
CID 21489465
4-cyclohexyl-1,5-diphenyl-3-(4-phenylphenyl)pyrazole
CID 134910224
8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one
CID 162406920
4-ethyl-3,5-bis(4-methoxyphenyl)-1-phenylpyrazole
CID 19586817
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
3-methylsulfanyl-1,4,5-triphenylpyrazole
CID 11551885
1-hydroxy-3,4,5-triphenylpyrazole
CID 67794200
3-(4-methoxyphenyl)-1-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole
CID 132940971

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 132562543) is 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(OP3(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=NP(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)(Oc4ccc(-c5c(-c6ccccc6)nn(-c6ccccc6)c5-c5ccccc5)cc4)=N3)cc2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is DBMMTNHBINGUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H114N15O6P3/c1-19-55-121(56-20-1)151-145(157(127-67-31-7-32-68-127)172(163-151)133-79-43-13-44-80-133)115-91-103-139(104-92-115)178-184(179-140-105-93-116(94-106-140)146-152(122-57-21-2-22-58-122)164-173(134-81-45-14-46-82-134)158(146)128-69-33-8-34-70-128)169-185(180-141-107-95-117(96-108-141)147-153(123-59-23-3-24-60-123)165-174(135-83-47-15-48-84-135)159(147)129-71-35-9-36-72-129,181-142-109-97-118(98-110-142)148-154(124-61-25-4-26-62-124)166-175(136-85-49-16-50-86-136)160(148)130-73-37-10-38-74-130)171-186(170-184,182-143-111-99-119(100-112-143)149-155(125-63-27-5-28-64-125)167-176(137-87-51-17-52-88-137)161(149)131-75-39-11-40-76-131)183-144-113-101-120(102-114-144)150-156(126-65-29-6-30-66-126)168-177(138-89-53-18-54-90-138)162(150)132-77-41-12-42-78-132/h1-114H.
What are the key properties of 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 2459.71 g/mol, XLogP of 43.43, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 132562543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).