2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile

C174H176N18O8 — CID 91404204

About 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile

2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 91404204) has the molecular formula C174H176N18O8 and a molecular weight of 2647.44 g/mol. Its IUPAC name is 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 91404204
• Molecular Formula: C174H176N18O8
• Molecular Weight: 2647.44 g/mol
• Exact Mass: 2645.39
• IUPAC Name: 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(N(C)CCOc3cc(CCc4ccc(C(C)(c5ccc(OCc6cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)c6)cc5)c5ccc(OCc6cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)c6)cc5)cc4)cc(OCCN(C)c4ccc(C=CC5=CC(=C(C#N)[N+]#[C-])CC(C)(C)C5)cc4)c3)cc2)CC(C)(C)C1
• InChI: InChI=1S/C174H176N18O8/c1-168(2)103-131(88-139(109-168)162(115-175)181-14)34-27-124-42-60-148(61-43-124)187(20)76-82-193-156-94-130(95-157(100-156)194-83-77-188(21)149-62-44-125(45-63-149)28-35-132-89-140(163(116-176)182-15)110-169(3,4)104-132)33-26-123-40-54-145(55-41-123)174(13,146-56-72-154(73-57-146)199-121-137-96-158(195-84-78-189(22)150-64-46-126(47-65-150)29-36-133-90-141(164(117-177)183-16)111-170(5,6)105-133)101-159(97-137)196-85-79-190(23)151-66-48-127(49-67-151)30-37-134-91-142(165(118-178)184-17)112-171(7,8)106-134)147-58-74-155(75-59-147)200-122-138-98-160(197-86-80-191(24)152-68-50-128(51-69-152)31-38-135-92-143(166(119-179)185-18)113-172(9,10)107-135)102-161(99-138)198-87-81-192(25)153-70-52-129(53-71-153)32-39-136-93-144(167(120-180)186-19)114-173(11,12)108-136/h27-32,34-75,88-102H,26,33,76-87,103-114,121-122H2,1-13,20-25H3
• InChIKey: XJWUWESBACWXNG-UHFFFAOYSA-N
• XLogP: 39.81
• TPSA: 262.18 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.44
LogP ≤ 5	39.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile (CID 91404204) is 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(N(C)CCOc3cc(CCc4ccc(C(C)(c5ccc(OCc6cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)c6)cc5)c5ccc(OCc6cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(C=CC8=CC(=C(C#N)[N+]#[C-])CC(C)(C)C8)cc7)c6)cc5)cc4)cc(OCCN(C)c4ccc(C=CC5=CC(=C(C#N)[N+]#[C-])CC(C)(C)C5)cc4)c3)cc2)CC(C)(C)C1.

What is the InChIKey of 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is XJWUWESBACWXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H176N18O8/c1-168(2)103-131(88-139(109-168)162(115-175)181-14)34-27-124-42-60-148(61-43-124)187(20)76-82-193-156-94-130(95-157(100-156)194-83-77-188(21)149-62-44-125(45-63-149)28-35-132-89-140(163(116-176)182-15)110-169(3,4)104-132)33-26-123-40-54-145(55-41-123)174(13,146-56-72-154(73-57-146)199-121-137-96-158(195-84-78-189(22)150-64-46-126(47-65-150)29-36-133-90-141(164(117-177)183-16)111-170(5,6)105-133)101-159(97-137)196-85-79-190(23)151-66-48-127(49-67-151)30-37-134-91-142(165(118-178)184-17)112-171(7,8)106-134)147-58-74-155(75-59-147)200-122-138-98-160(197-86-80-191(24)152-68-50-128(51-69-152)31-38-135-92-143(166(119-179)185-18)113-172(9,10)107-135)102-161(99-138)198-87-81-192(25)153-70-52-129(53-71-153)32-39-136-93-144(167(120-180)186-19)114-173(11,12)108-136/h27-32,34-75,88-102H,26,33,76-87,103-114,121-122H2,1-13,20-25H3.

What are the key properties of 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile?

2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2647.44 g/mol, XLogP of 39.81, 54 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[2-[3-[2-[4-[1,1-bis[4-[[3,5-bis[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenyl]ethyl]-5-[2-[4-[2-[3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 91404204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).