6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate

C176H207N19O10 — CID 88965370

IUPAC6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate
SMILESCCCCC(CC)CN(CCCCCCOC(=O)CCCCCCc1ccc(N(c2ccc(CCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4C(=O)N(CCCCCCn5c6ccccc6c6ccccc65)C(C(C#N)C#N)=C4C#N)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C176H207N19O10/c1-7-13-63-132(10-4)129-186(143-97-87-137(88-98-143)168-156(126-183)171(140(120-177)121-178)192(174(168)199)113-56-23-20-53-110-189-159-74-44-38-68-150(159)151-69-39-45-75-160(151)189)107-50-26-29-59-117-203-165(196)80-35-18-16-33-66-135-83-93-146(94-84-135)195(147-95-85-136(86-96-147)67-34-17-19-36-81-166(197)204-118-60-30-27-51-108-187(130-133(11-5)64-14-8-2)144-99-89-138(90-100-144)169-157(127-184)172(141(122-179)123-180)193(175(169)200)114-57-24-21-54-111-190-161-76-46-40-70-152(161)153-71-41-47-77-162(153)190)148-103-105-149(106-104-148)202-116-62-32-37-82-167(198)205-119-61-31-28-52-109-188(131-134(12-6)65-15-9-3)145-101-91-139(92-102-145)170-158(128-185)173(142(124-181)125-182)194(176(170)201)115-58-25-22-55-112-191-163-78-48-42-72-154(163)155-73-43-49-79-164(155)191/h38-49,68-79,83-106,132-134,140,168H,7-37,50-67,80-82,107-119,129-131H2,1-6H3
InChIKeyYCONMLNOJHHDQS-UHFFFAOYSA-N
MW2748.71 g/mol
LogP40.88
Rot. Bonds91

About 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate

6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate (PubChem CID 88965370) has the molecular formula C176H207N19O10 and a molecular weight of 2748.71 g/mol. Its IUPAC name is 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate.

Molecular Properties

Compound Name6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate
PubChem CID88965370
Molecular FormulaC176H207N19O10
Molecular Weight2748.71 g/mol
Exact Mass2746.63
IUPAC Name6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate
SMILESCCCCC(CC)CN(CCCCCCOC(=O)CCCCCCc1ccc(N(c2ccc(CCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4C(=O)N(CCCCCCn5c6ccccc6c6ccccc65)C(C(C#N)C#N)=C4C#N)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C176H207N19O10/c1-7-13-63-132(10-4)129-186(143-97-87-137(88-98-143)168-156(126-183)171(140(120-177)121-178)192(174(168)199)113-56-23-20-53-110-189-159-74-44-38-68-150(159)151-69-39-45-75-160(151)189)107-50-26-29-59-117-203-165(196)80-35-18-16-33-66-135-83-93-146(94-84-135)195(147-95-85-136(86-96-147)67-34-17-19-36-81-166(197)204-118-60-30-27-51-108-187(130-133(11-5)64-14-8-2)144-99-89-138(90-100-144)169-157(127-184)172(141(122-179)123-180)193(175(169)200)114-57-24-21-54-111-190-161-76-46-40-70-152(161)153-71-41-47-77-162(153)190)148-103-105-149(106-104-148)202-116-62-32-37-82-167(198)205-119-61-31-28-52-109-188(131-134(12-6)65-15-9-3)145-101-91-139(92-102-145)170-158(128-185)173(142(124-181)125-182)194(176(170)201)115-58-25-22-55-112-191-163-78-48-42-72-154(163)155-73-43-49-79-164(155)191/h38-49,68-79,83-106,132-134,140,168H,7-37,50-67,80-82,107-119,129-131H2,1-6H3
InChIKeyYCONMLNOJHHDQS-UHFFFAOYSA-N
XLogP40.88
TPSA390.92 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds91
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002748.71
LogP ≤ 540.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

Analyze 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate?
The IUPAC name of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate (CID 88965370) is 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate.
What is the SMILES notation for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate?
The canonical SMILES for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate is CCCCC(CC)CN(CCCCCCOC(=O)CCCCCCc1ccc(N(c2ccc(CCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4C(=O)N(CCCCCCn5c6ccccc6c6ccccc65)C(C(C#N)C#N)=C4C#N)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1.
What is the InChIKey of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate?
The InChIKey is YCONMLNOJHHDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C176H207N19O10/c1-7-13-63-132(10-4)129-186(143-97-87-137(88-98-143)168-156(126-183)171(140(120-177)121-178)192(174(168)199)113-56-23-20-53-110-189-159-74-44-38-68-150(159)151-69-39-45-75-160(151)189)107-50-26-29-59-117-203-165(196)80-35-18-16-33-66-135-83-93-146(94-84-135)195(147-95-85-136(86-96-147)67-34-17-19-36-81-166(197)204-118-60-30-27-51-108-187(130-133(11-5)64-14-8-2)144-99-89-138(90-100-144)169-157(127-184)172(141(122-179)123-180)193(175(169)200)114-57-24-21-54-111-190-161-76-46-40-70-152(161)153-71-41-47-77-162(153)190)148-103-105-149(106-104-148)202-116-62-32-37-82-167(198)205-119-61-31-28-52-109-188(131-134(12-6)65-15-9-3)145-101-91-139(92-102-145)170-158(128-185)173(142(124-181)125-182)194(176(170)201)115-58-25-22-55-112-191-163-78-48-42-72-154(163)155-73-43-49-79-164(155)191/h38-49,68-79,83-106,132-134,140,168H,7-37,50-67,80-82,107-119,129-131H2,1-6H3.
What are the key properties of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate?
6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate has a molecular weight of 2748.71 g/mol, XLogP of 40.88, 91 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxo-3H-pyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 7-[4-[4-[7-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-7-oxoheptyl]-N-[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]anilino]phenyl]heptanoate is sourced from PubChem (CID 88965370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).