N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine

C144H144Cl12N15O30P9S6 — CID 46242446

About N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine

N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine (PubChem CID 46242446) has the molecular formula C144H144Cl12N15O30P9S6 and a molecular weight of 3461.41 g/mol. Its IUPAC name is N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine.

Molecular Properties

• Compound Name: N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
• PubChem CID: 46242446
• Molecular Formula: C144H144Cl12N15O30P9S6
• Molecular Weight: 3461.41 g/mol
• Exact Mass: 3453.24
• IUPAC Name: N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
• SMILES: CN(/N=C/c1ccc(OP2(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=N2)cc1)P(=S)(Oc1ccc(OCCCl)cc1)Oc1ccc(OCCCl)cc1
• InChI: InChI=1S/C144H144Cl12N15O30P9S6/c1-166(205(211,190-133-55-31-115(32-56-133)172-91-79-145)191-134-57-33-116(34-58-134)173-92-80-146)157-103-109-7-19-127(20-8-109)184-202(185-128-21-9-110(10-22-128)104-158-167(2)206(212,192-135-59-35-117(36-60-135)174-93-81-147)193-136-61-37-118(38-62-136)175-94-82-148)163-203(186-129-23-11-111(12-24-129)105-159-168(3)207(213,194-137-63-39-119(40-64-137)176-95-83-149)195-138-65-41-120(42-66-138)177-96-84-150,187-130-25-13-112(14-26-130)106-160-169(4)208(214,196-139-67-43-121(44-68-139)178-97-85-151)197-140-69-45-122(46-70-140)179-98-86-152)165-204(164-202,188-131-27-15-113(16-28-131)107-161-170(5)209(215,198-141-71-47-123(48-72-141)180-99-87-153)199-142-73-49-124(50-74-142)181-100-88-154)189-132-29-17-114(18-30-132)108-162-171(6)210(216,200-143-75-51-125(52-76-143)182-101-89-155)201-144-77-53-126(54-78-144)183-102-90-156/h7-78,103-108H,79-102H2,1-6H3/b157-103+,158-104+,159-105+,160-106+,161-107+,162-108+
• InChIKey: ICYJGBVXNCXXLW-HUAAVMJOSA-N
• XLogP: 41.61
• TPSA: 407.58 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 90
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3461.41
LogP ≤ 5	41.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine?

The IUPAC name of N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine (CID 46242446) is N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine.

What is the SMILES notation for N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine?

The canonical SMILES for N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine is CN(/N=C/c1ccc(OP2(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(OCCCl)cc4)Oc4ccc(OCCCl)cc4)cc3)=N2)cc1)P(=S)(Oc1ccc(OCCCl)cc1)Oc1ccc(OCCCl)cc1.

What is the InChIKey of N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine?

The InChIKey is ICYJGBVXNCXXLW-HUAAVMJOSA-N. The full InChI is InChI=1S/C144H144Cl12N15O30P9S6/c1-166(205(211,190-133-55-31-115(32-56-133)172-91-79-145)191-134-57-33-116(34-58-134)173-92-80-146)157-103-109-7-19-127(20-8-109)184-202(185-128-21-9-110(10-22-128)104-158-167(2)206(212,192-135-59-35-117(36-60-135)174-93-81-147)193-136-61-37-118(38-62-136)175-94-82-148)163-203(186-129-23-11-111(12-24-129)105-159-168(3)207(213,194-137-63-39-119(40-64-137)176-95-83-149)195-138-65-41-120(42-66-138)177-96-84-150,187-130-25-13-112(14-26-130)106-160-169(4)208(214,196-139-67-43-121(44-68-139)178-97-85-151)197-140-69-45-122(46-70-140)179-98-86-152)165-204(164-202,188-131-27-15-113(16-28-131)107-161-170(5)209(215,198-141-71-47-123(48-72-141)180-99-87-153)199-142-73-49-124(50-74-142)181-100-88-154)189-132-29-17-114(18-30-132)108-162-171(6)210(216,200-143-75-51-125(52-76-143)182-101-89-155)201-144-77-53-126(54-78-144)183-102-90-156/h7-78,103-108H,79-102H2,1-6H3/b157-103+,158-104+,159-105+,160-106+,161-107+,162-108+.

What are the key properties of N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine?

N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine has a molecular weight of 3461.41 g/mol, XLogP of 41.61, 90 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 46242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).