[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate

C197H240N18O18 — CID 88965305

IUPAC[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
SMILESCCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCCOC(=O)CCCCCOc3ccc(C(C)(c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)cc3)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C197H240N18O18/c1-11-20-26-56-119-213-191(155(131-198)132-199)173(137-204)188(194(213)222)152-86-98-161(99-87-152)207(140-146(17-7)68-23-14-4)113-53-35-41-80-185(219)231-143-149-83-110-179-170(128-149)167-71-47-50-74-176(167)210(179)116-59-29-32-62-125-228-182(216)77-44-38-65-122-225-164-104-92-158(93-105-164)197(10,159-94-106-165(107-95-159)226-123-66-39-45-78-183(217)229-126-63-33-30-60-117-211-177-75-51-48-72-168(177)171-129-150(84-111-180(171)211)144-232-186(220)81-42-36-54-114-208(141-147(18-8)69-24-15-5)162-100-88-153(89-101-162)189-174(138-205)192(156(133-200)134-201)214(195(189)223)120-57-27-21-12-2)160-96-108-166(109-97-160)227-124-67-40-46-79-184(218)230-127-64-34-31-61-118-212-178-76-52-49-73-169(178)172-130-151(85-112-181(172)212)145-233-187(221)82-43-37-55-115-209(142-148(19-9)70-25-16-6)163-102-90-154(91-103-163)190-175(139-206)193(157(135-202)136-203)215(196(190)224)121-58-28-22-13-3/h47-52,71-76,83-112,128-130,146-148H,11-46,53-70,77-82,113-127,140-145H2,1-10H3
InChIKeyFFAWNMZHSNHDAR-UHFFFAOYSA-N
MW3148.19 g/mol
LogP44.58
Rot. Bonds108

About [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate

[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate (PubChem CID 88965305) has the molecular formula C197H240N18O18 and a molecular weight of 3148.19 g/mol. Its IUPAC name is [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate.

Molecular Properties

Compound Name[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
PubChem CID88965305
Molecular FormulaC197H240N18O18
Molecular Weight3148.19 g/mol
Exact Mass3145.84
IUPAC Name[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
SMILESCCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCCOC(=O)CCCCCOc3ccc(C(C)(c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)cc3)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C197H240N18O18/c1-11-20-26-56-119-213-191(155(131-198)132-199)173(137-204)188(194(213)222)152-86-98-161(99-87-152)207(140-146(17-7)68-23-14-4)113-53-35-41-80-185(219)231-143-149-83-110-179-170(128-149)167-71-47-50-74-176(167)210(179)116-59-29-32-62-125-228-182(216)77-44-38-65-122-225-164-104-92-158(93-105-164)197(10,159-94-106-165(107-95-159)226-123-66-39-45-78-183(217)229-126-63-33-30-60-117-211-177-75-51-48-72-168(177)171-129-150(84-111-180(171)211)144-232-186(220)81-42-36-54-114-208(141-147(18-8)69-24-15-5)162-100-88-153(89-101-162)189-174(138-205)192(156(133-200)134-201)214(195(189)223)120-57-27-21-12-2)160-96-108-166(109-97-160)227-124-67-40-46-79-184(218)230-127-64-34-31-61-118-212-178-76-52-49-73-169(178)172-130-151(85-112-181(172)212)145-233-187(221)82-43-37-55-115-209(142-148(19-9)70-25-16-6)163-102-90-154(91-103-163)190-175(139-206)193(157(135-202)136-203)215(196(190)224)121-58-28-22-13-3/h47-52,71-76,83-112,128-130,146-148H,11-46,53-70,77-82,113-127,140-145H2,1-10H3
InChIKeyFFAWNMZHSNHDAR-UHFFFAOYSA-N
XLogP44.58
TPSA485.04 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds108
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003148.19
LogP ≤ 544.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The IUPAC name of [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate (CID 88965305) is [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate.
What is the SMILES notation for [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The canonical SMILES for [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate is CCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCCOC(=O)CCCCCOc3ccc(C(C)(c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)c4ccc(OCCCCCC(=O)OCCCCCCn5c6ccccc6c6cc(COC(=O)CCCCCN(CC(CC)CCCC)c7ccc(C8=C(C#N)C(=C(C#N)C#N)N(CCCCCC)C8=O)cc7)ccc65)cc4)cc3)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N.
What is the InChIKey of [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The InChIKey is FFAWNMZHSNHDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C197H240N18O18/c1-11-20-26-56-119-213-191(155(131-198)132-199)173(137-204)188(194(213)222)152-86-98-161(99-87-152)207(140-146(17-7)68-23-14-4)113-53-35-41-80-185(219)231-143-149-83-110-179-170(128-149)167-71-47-50-74-176(167)210(179)116-59-29-32-62-125-228-182(216)77-44-38-65-122-225-164-104-92-158(93-105-164)197(10,159-94-106-165(107-95-159)226-123-66-39-45-78-183(217)229-126-63-33-30-60-117-211-177-75-51-48-72-168(177)171-129-150(84-111-180(171)211)144-232-186(220)81-42-36-54-114-208(141-147(18-8)69-24-15-5)162-100-88-153(89-101-162)189-174(138-205)192(156(133-200)134-201)214(195(189)223)120-57-27-21-12-2)160-96-108-166(109-97-160)227-124-67-40-46-79-184(218)230-127-64-34-31-61-118-212-178-76-52-49-73-169(178)172-130-151(85-112-181(172)212)145-233-187(221)82-43-37-55-115-209(142-148(19-9)70-25-16-6)163-102-90-154(91-103-163)190-175(139-206)193(157(135-202)136-203)215(196(190)224)121-58-28-22-13-3/h47-52,71-76,83-112,128-130,146-148H,11-46,53-70,77-82,113-127,140-145H2,1-10H3.
What are the key properties of [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
[9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate has a molecular weight of 3148.19 g/mol, XLogP of 44.58, 108 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[6-[6-[4-[1,1-bis[4-[6-[6-[3-[6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoyloxymethyl]carbazol-9-yl]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoyloxy]hexyl]carbazol-3-yl]methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate is sourced from PubChem (CID 88965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).