(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile

C128H136N4O2S5 — CID 165373294

IUPAC(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6\C4=C(\C#N)[N+]#[C-])sc3c2C5(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2cc3ccccc3cc2\1
InChIInChI=1S/C128H136N4O2S5/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)127(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)109-81-101(61-47-63-103-113(110(83-129)131-9)105-77-93-57-43-45-59-95(93)79-107(105)118(103)133)135-120(109)122-116(127)124-126(138-122)117-125(139-124)123-115(121-112(137-123)82-102(136-121)62-48-64-104-114(111(84-130)132-10)106-78-94-58-44-46-60-96(94)80-108(106)119(104)134)128(117,99-73-89(53-39-31-23-15-5)67-90(74-99)54-40-32-24-16-6)100-75-91(55-41-33-25-17-7)68-92(76-100)56-42-34-26-18-8/h43-48,57-82H,11-42,49-56H2,1-8H3/b61-47+,62-48+,103-63-,104-64-,113-110+,114-111-
InChIKeySQGUSYKXSQDZDA-HBHYDFNOSA-N
MW1922.86 g/mol
LogP38.30
Rot. Bonds48

About (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile (PubChem CID 165373294) has the molecular formula C128H136N4O2S5 and a molecular weight of 1922.86 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile
PubChem CID165373294
Molecular FormulaC128H136N4O2S5
Molecular Weight1922.86 g/mol
Exact Mass1920.93
IUPAC Name(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6\C4=C(\C#N)[N+]#[C-])sc3c2C5(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2cc3ccccc3cc2\1
InChIInChI=1S/C128H136N4O2S5/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)127(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)109-81-101(61-47-63-103-113(110(83-129)131-9)105-77-93-57-43-45-59-95(93)79-107(105)118(103)133)135-120(109)122-116(127)124-126(138-122)117-125(139-124)123-115(121-112(137-123)82-102(136-121)62-48-64-104-114(111(84-130)132-10)106-78-94-58-44-46-60-96(94)80-108(106)119(104)134)128(117,99-73-89(53-39-31-23-15-5)67-90(74-99)54-40-32-24-16-6)100-75-91(55-41-33-25-17-7)68-92(76-100)56-42-34-26-18-8/h43-48,57-82H,11-42,49-56H2,1-8H3/b61-47+,62-48+,103-63-,104-64-,113-110+,114-111-
InChIKeySQGUSYKXSQDZDA-HBHYDFNOSA-N
XLogP38.30
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001922.86
LogP ≤ 538.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile (CID 165373294) is (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)-c2sc3cc(/C=C/C=C4\C(=O)c6cc7ccccc7cc6\C4=C(\C#N)[N+]#[C-])sc3c2C5(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2cc3ccccc3cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile?
The InChIKey is SQGUSYKXSQDZDA-HBHYDFNOSA-N. The full InChI is InChI=1S/C128H136N4O2S5/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)127(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)109-81-101(61-47-63-103-113(110(83-129)131-9)105-77-93-57-43-45-59-95(93)79-107(105)118(103)133)135-120(109)122-116(127)124-126(138-122)117-125(139-124)123-115(121-112(137-123)82-102(136-121)62-48-64-104-114(111(84-130)132-10)106-78-94-58-44-46-60-96(94)80-108(106)119(104)134)128(117,99-73-89(53-39-31-23-15-5)67-90(74-99)54-40-32-24-16-6)100-75-91(55-41-33-25-17-7)68-92(76-100)56-42-34-26-18-8/h43-48,57-82H,11-42,49-56H2,1-8H3/b61-47+,62-48+,103-63-,104-64-,113-110+,114-111-.
What are the key properties of (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile has a molecular weight of 1922.86 g/mol, XLogP of 38.30, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile is sourced from PubChem (CID 165373294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).