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

C149H165N7O4 — CID 171056130

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

methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate (PubChem CID 171056130) has the molecular formula C149H165N7O4 and a molecular weight of 2118.00 g/mol. Its IUPAC name is methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate.

Molecular Properties

• Compound Name: methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
• PubChem CID: 171056130
• Molecular Formula: C149H165N7O4
• Molecular Weight: 2118.00 g/mol
• Exact Mass: 2116.29
• IUPAC Name: methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-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)cc5Oc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)ccc2-c2ccc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Oc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)cc21
• InChI: InChI=1S/C149H165N7O4/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
• InChIKey: XODUVOUYSMYWAD-UHFFFAOYSA-N
• XLogP: 44.87
• TPSA: 68.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2118.00
LogP ≤ 5	44.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-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)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate (CID 171056130) is methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-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)phenoxazin-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)phenoxazin-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)cc5Oc5cc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)ccc54)cc3)ccc2-c2ccc(-c3ccc(N4c5ccc(N(c6ccc(CCCCCC)cc6)c6ccc(CCCCCC)cc6)cc5Oc5cc(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)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?

The InChIKey is XODUVOUYSMYWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C149H165N7O4/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)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate?

methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate has a molecular weight of 2118.00 g/mol, XLogP of 44.87, 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)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate is sourced from PubChem (CID 171056130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).