2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

C132H158Cl2F4N8O2S6 — CID 176624055

IUPAC2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nc(-c7cc(Cl)c(CC(CC)CCCC)s7)c(-c7cc(Cl)c(CC(CC)CCCC)s7)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10C9=C(C#N)C#N)sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C132H158Cl2F4N8O2S6/c1-13-23-31-37-41-43-45-49-55-63-92-106(75-98-112(91(79-139)80-140)94-67-87-71-102(135)104(137)73-89(87)69-96(94)124(98)147)151-130-122-128(153-126(92)130)114-118-119(144-117(111-78-101(134)109(150-111)66-84(22-10)58-30-20-8)116(143-118)110-77-100(133)108(149-110)65-83(21-9)57-29-19-7)115-121(120(114)145(122)81-85(59-51-35-27-17-5)61-53-47-39-33-25-15-3)146(82-86(60-52-36-28-18-6)62-54-48-40-34-26-16-4)123-129(115)154-127-93(64-56-50-46-44-42-38-32-24-14-2)107(152-131(123)127)76-99-113(132(141-11)142-12)95-68-88-72-103(136)105(138)74-90(88)70-97(95)125(99)148/h67-78,83-86H,13-66,81-82H2,1-10H3/b98-75-,99-76-
InChIKeyYHSQABGMDLJFBG-SSDLXUMBSA-N
MW2228.07 g/mol
LogP45.23
Rot. Bonds64

About 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (PubChem CID 176624055) has the molecular formula C132H158Cl2F4N8O2S6 and a molecular weight of 2228.07 g/mol. Its IUPAC name is 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
PubChem CID176624055
Molecular FormulaC132H158Cl2F4N8O2S6
Molecular Weight2228.07 g/mol
Exact Mass2225.01
IUPAC Name2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nc(-c7cc(Cl)c(CC(CC)CCCC)s7)c(-c7cc(Cl)c(CC(CC)CCCC)s7)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10C9=C(C#N)C#N)sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C132H158Cl2F4N8O2S6/c1-13-23-31-37-41-43-45-49-55-63-92-106(75-98-112(91(79-139)80-140)94-67-87-71-102(135)104(137)73-89(87)69-96(94)124(98)147)151-130-122-128(153-126(92)130)114-118-119(144-117(111-78-101(134)109(150-111)66-84(22-10)58-30-20-8)116(143-118)110-77-100(133)108(149-110)65-83(21-9)57-29-19-7)115-121(120(114)145(122)81-85(59-51-35-27-17-5)61-53-47-39-33-25-15-3)146(82-86(60-52-36-28-18-6)62-54-48-40-34-26-16-4)123-129(115)154-127-93(64-56-50-46-44-42-38-32-24-14-2)107(152-131(123)127)76-99-113(132(141-11)142-12)95-68-88-72-103(136)105(138)74-90(88)70-97(95)125(99)148/h67-78,83-86H,13-66,81-82H2,1-10H3/b98-75-,99-76-
InChIKeyYHSQABGMDLJFBG-SSDLXUMBSA-N
XLogP45.23
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002228.07
LogP ≤ 545.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (CID 176624055) is 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nc(-c7cc(Cl)c(CC(CC)CCCC)s7)c(-c7cc(Cl)c(CC(CC)CCCC)s7)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10C9=C(C#N)C#N)sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The InChIKey is YHSQABGMDLJFBG-SSDLXUMBSA-N. The full InChI is InChI=1S/C132H158Cl2F4N8O2S6/c1-13-23-31-37-41-43-45-49-55-63-92-106(75-98-112(91(79-139)80-140)94-67-87-71-102(135)104(137)73-89(87)69-96(94)124(98)147)151-130-122-128(153-126(92)130)114-118-119(144-117(111-78-101(134)109(150-111)66-84(22-10)58-30-20-8)116(143-118)110-77-100(133)108(149-110)65-83(21-9)57-29-19-7)115-121(120(114)145(122)81-85(59-51-35-27-17-5)61-53-47-39-33-25-15-3)146(82-86(60-52-36-28-18-6)62-54-48-40-34-26-16-4)123-129(115)154-127-93(64-56-50-46-44-42-38-32-24-14-2)107(152-131(123)127)76-99-113(132(141-11)142-12)95-68-88-72-103(136)105(138)74-90(88)70-97(95)125(99)148/h67-78,83-86H,13-66,81-82H2,1-10H3/b98-75-,99-76-.
What are the key properties of 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile has a molecular weight of 2228.07 g/mol, XLogP of 45.23, 64 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 176624055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).