methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate

C149H165N7O2S2 — CID 171056059

IUPACmethyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1c2cc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)ccc2-c2ccc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)cc21
InChIInChI=1S/C149H165N7O2S2/c1-11-19-27-35-43-109-51-73-121(74-52-109)151(122-75-53-110(54-76-122)44-36-28-20-12-2)131-93-99-139-143(105-131)159-144-106-132(152(123-77-55-111(56-78-123)45-37-29-21-13-3)124-79-57-112(58-80-124)46-38-30-22-14-4)94-100-140(144)155(139)129-89-67-117(68-90-129)119-71-97-135-136-98-72-120(104-138(136)147(137(135)103-119)148(150-9)149(157)158-10)118-69-91-130(92-70-118)156-141-101-95-133(153(125-81-59-113(60-82-125)47-39-31-23-15-5)126-83-61-114(62-84-126)48-40-32-24-16-6)107-145(141)160-146-108-134(96-102-142(146)156)154(127-85-63-115(64-86-127)49-41-33-25-17-7)128-87-65-116(66-88-128)50-42-34-26-18-8/h51-108H,11-50H2,1-8,10H3
InChIKeyGQXKLLJAJOLUCJ-UHFFFAOYSA-N
MW2150.14 g/mol
LogP45.58
Rot. Bonds57

About methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate

methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate (PubChem CID 171056059) has the molecular formula C149H165N7O2S2 and a molecular weight of 2150.14 g/mol. Its IUPAC name is methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate.

Molecular Properties

Compound Namemethyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
PubChem CID171056059
Molecular FormulaC149H165N7O2S2
Molecular Weight2150.14 g/mol
Exact Mass2148.25
IUPAC Namemethyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1c2cc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)ccc2-c2ccc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)cc21
InChIInChI=1S/C149H165N7O2S2/c1-11-19-27-35-43-109-51-73-121(74-52-109)151(122-75-53-110(54-76-122)44-36-28-20-12-2)131-93-99-139-143(105-131)159-144-106-132(152(123-77-55-111(56-78-123)45-37-29-21-13-3)124-79-57-112(58-80-124)46-38-30-22-14-4)94-100-140(144)155(139)129-89-67-117(68-90-129)119-71-97-135-136-98-72-120(104-138(136)147(137(135)103-119)148(150-9)149(157)158-10)118-69-91-130(92-70-118)156-141-101-95-133(153(125-81-59-113(60-82-125)47-39-31-23-15-5)126-83-61-114(62-84-126)48-40-32-24-16-6)107-145(141)160-146-108-134(96-102-142(146)156)154(127-85-63-115(64-86-127)49-41-33-25-17-7)128-87-65-116(66-88-128)50-42-34-26-18-8/h51-108H,11-50H2,1-8,10H3
InChIKeyGQXKLLJAJOLUCJ-UHFFFAOYSA-N
XLogP45.58
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002150.14
LogP ≤ 545.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate with MolForge

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Related Compounds

methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
CID 171056130
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline
CID 59850661
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
2,7-bis[4-(3,7-dihexoxyphenoxazin-10-yl)phenyl]fluoren-9-one
CID 171056051
10-(4-butylphenyl)phenothiazine
CID 22381652
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 147741710
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?
The IUPAC name of methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate (CID 171056059) is methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate.
What is the SMILES notation for methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?
The canonical SMILES for methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate is [C-]#[N+]C(C(=O)OC)=C1c2cc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)ccc2-c2ccc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Sc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)cc21.
What is the InChIKey of methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?
The InChIKey is GQXKLLJAJOLUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C149H165N7O2S2/c1-11-19-27-35-43-109-51-73-121(74-52-109)151(122-75-53-110(54-76-122)44-36-28-20-12-2)131-93-99-139-143(105-131)159-144-106-132(152(123-77-55-111(56-78-123)45-37-29-21-13-3)124-79-57-112(58-80-124)46-38-30-22-14-4)94-100-140(144)155(139)129-89-67-117(68-90-129)119-71-97-135-136-98-72-120(104-138(136)147(137(135)103-119)148(150-9)149(157)158-10)118-69-91-130(92-70-118)156-141-101-95-133(153(125-81-59-113(60-82-125)47-39-31-23-15-5)126-83-61-114(62-84-126)48-40-32-24-16-6)107-145(141)160-146-108-134(96-102-142(146)156)154(127-85-63-115(64-86-127)49-41-33-25-17-7)128-87-65-116(66-88-128)50-42-34-26-18-8/h51-108H,11-50H2,1-8,10H3.
What are the key properties of methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?
methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate has a molecular weight of 2150.14 g/mol, XLogP of 45.58, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate is sourced from PubChem (CID 171056059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).