2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal

C273H336N6O5S10 — CID 167659592

IUPAC2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
SMILESC.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=C4\C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6C4=C(C#N)C#N)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=O)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=O)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.N#CC(C#N)=C1CC(=O)c2cc3ccccc3cc21
InChIInChI=1S/C144H168N4O2S5.C112H156O2S5.C16H8N2O.CH4/c1-9-17-25-33-41-49-63-101-79-102(64-50-42-34-26-18-10-2)84-115(83-101)143(116-85-103(65-51-43-35-27-19-11-3)80-104(86-116)66-52-44-36-28-20-12-4)127-95-119(75-61-77-121-129(113(97-145)98-146)123-91-109-71-57-59-73-111(109)93-125(123)134(121)149)151-136(127)138-132(143)140-142(154-138)133-141(155-140)139-131(137-128(153-139)96-120(152-137)76-62-78-122-130(114(99-147)100-148)124-92-110-72-58-60-74-112(110)94-126(124)135(122)150)144(133,117-87-105(67-53-45-37-29-21-13-5)81-106(88-117)68-54-46-38-30-22-14-6)118-89-107(69-55-47-39-31-23-15-7)82-108(90-118)70-56-48-40-32-24-16-8;1-9-17-25-33-41-49-59-85-71-86(60-50-42-34-26-18-10-2)76-93(75-85)111(94-77-87(61-51-43-35-27-19-11-3)72-88(78-94)62-52-44-36-28-20-12-4)99-83-97(67-57-69-113)115-104(99)106-102(111)108-110(118-106)103-109(119-108)107-101(105-100(117-107)84-98(116-105)68-58-70-114)112(103,95-79-89(63-53-45-37-29-21-13-5)73-90(80-95)64-54-46-38-30-22-14-6)96-81-91(65-55-47-39-31-23-15-7)74-92(82-96)66-56-48-40-32-24-16-8;17-8-12(9-18)13-7-16(19)15-6-11-4-2-1-3-10(11)5-14(13)15;/h57-62,71-96H,9-56,63-70H2,1-8H3;57-58,67-84H,9-56,59-66H2,1-8H3;1-6H,7H2;1H4/b75-61+,76-62+,121-77-,122-78-;67-57+,68-58+;;
InChIKeyRTMXLAMQEIIDBG-WGGIZCMISA-N
MW4102.40 g/mol
LogP84.37
Rot. Bonds128

About 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal

2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal (PubChem CID 167659592) has the molecular formula C273H336N6O5S10 and a molecular weight of 4102.40 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
PubChem CID167659592
Molecular FormulaC273H336N6O5S10
Molecular Weight4102.40 g/mol
Exact Mass4098.34
IUPAC Name2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
SMILESC.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=C4\C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6C4=C(C#N)C#N)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=O)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=O)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.N#CC(C#N)=C1CC(=O)c2cc3ccccc3cc21
InChIInChI=1S/C144H168N4O2S5.C112H156O2S5.C16H8N2O.CH4/c1-9-17-25-33-41-49-63-101-79-102(64-50-42-34-26-18-10-2)84-115(83-101)143(116-85-103(65-51-43-35-27-19-11-3)80-104(86-116)66-52-44-36-28-20-12-4)127-95-119(75-61-77-121-129(113(97-145)98-146)123-91-109-71-57-59-73-111(109)93-125(123)134(121)149)151-136(127)138-132(143)140-142(154-138)133-141(155-140)139-131(137-128(153-139)96-120(152-137)76-62-78-122-130(114(99-147)100-148)124-92-110-72-58-60-74-112(110)94-126(124)135(122)150)144(133,117-87-105(67-53-45-37-29-21-13-5)81-106(88-117)68-54-46-38-30-22-14-6)118-89-107(69-55-47-39-31-23-15-7)82-108(90-118)70-56-48-40-32-24-16-8;1-9-17-25-33-41-49-59-85-71-86(60-50-42-34-26-18-10-2)76-93(75-85)111(94-77-87(61-51-43-35-27-19-11-3)72-88(78-94)62-52-44-36-28-20-12-4)99-83-97(67-57-69-113)115-104(99)106-102(111)108-110(118-106)103-109(119-108)107-101(105-100(117-107)84-98(116-105)68-58-70-114)112(103,95-79-89(63-53-45-37-29-21-13-5)73-90(80-95)64-54-46-38-30-22-14-6)96-81-91(65-55-47-39-31-23-15-7)74-92(82-96)66-56-48-40-32-24-16-8;17-8-12(9-18)13-7-16(19)15-6-11-4-2-1-3-10(11)5-14(13)15;/h57-62,71-96H,9-56,63-70H2,1-8H3;57-58,67-84H,9-56,59-66H2,1-8H3;1-6H,7H2;1H4/b75-61+,76-62+,121-77-,122-78-;67-57+,68-58+;;
InChIKeyRTMXLAMQEIIDBG-WGGIZCMISA-N
XLogP84.37
TPSA228.09 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds128
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004102.40
LogP ≤ 584.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?
The IUPAC name of 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal (CID 167659592) is 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal is C.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=C4\C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6C4=C(C#N)C#N)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.CCCCCCCCc1cc(CCCCCCCC)cc(C2(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)c3cc(/C=C/C=O)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=O)sc3c2C5(c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.N#CC(C#N)=C1CC(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?
The InChIKey is RTMXLAMQEIIDBG-WGGIZCMISA-N. The full InChI is InChI=1S/C144H168N4O2S5.C112H156O2S5.C16H8N2O.CH4/c1-9-17-25-33-41-49-63-101-79-102(64-50-42-34-26-18-10-2)84-115(83-101)143(116-85-103(65-51-43-35-27-19-11-3)80-104(86-116)66-52-44-36-28-20-12-4)127-95-119(75-61-77-121-129(113(97-145)98-146)123-91-109-71-57-59-73-111(109)93-125(123)134(121)149)151-136(127)138-132(143)140-142(154-138)133-141(155-140)139-131(137-128(153-139)96-120(152-137)76-62-78-122-130(114(99-147)100-148)124-92-110-72-58-60-74-112(110)94-126(124)135(122)150)144(133,117-87-105(67-53-45-37-29-21-13-5)81-106(88-117)68-54-46-38-30-22-14-6)118-89-107(69-55-47-39-31-23-15-7)82-108(90-118)70-56-48-40-32-24-16-8;1-9-17-25-33-41-49-59-85-71-86(60-50-42-34-26-18-10-2)76-93(75-85)111(94-77-87(61-51-43-35-27-19-11-3)72-88(78-94)62-52-44-36-28-20-12-4)99-83-97(67-57-69-113)115-104(99)106-102(111)108-110(118-106)103-109(119-108)107-101(105-100(117-107)84-98(116-105)68-58-70-114)112(103,95-79-89(63-53-45-37-29-21-13-5)73-90(80-95)64-54-46-38-30-22-14-6)96-81-91(65-55-47-39-31-23-15-7)74-92(82-96)66-56-48-40-32-24-16-8;17-8-12(9-18)13-7-16(19)15-6-11-4-2-1-3-10(11)5-14(13)15;/h57-62,71-96H,9-56,63-70H2,1-8H3;57-58,67-84H,9-56,59-66H2,1-8H3;1-6H,7H2;1H4/b75-61+,76-62+,121-77-,122-78-;67-57+,68-58+;;.
What are the key properties of 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?
2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal has a molecular weight of 4102.40 g/mol, XLogP of 84.37, 128 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal is sourced from PubChem (CID 167659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).