(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C130H136N4O2S6 — CID 156630448

IUPAC(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3sc4c(c3s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3c4c(sc23)-c2sc3cc(/C=C/C=C5\C(=O)c6cc7ccccc7cc6\C5=C(\C#N)[N+]#[C-])sc3c2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2cc3ccccc3cc2\1
InChIInChI=1S/C130H136N4O2S6/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)129(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)115-121-111(81-101(137-121)61-47-63-103-113(109(83-131)133-9)105-77-93-57-43-45-59-95(93)79-107(105)119(103)135)139-123(115)125-117(129)127-128(141-125)118-126(142-127)124-116(122-112(140-124)82-102(138-122)62-48-64-104-114(110(84-132)134-10)106-78-94-58-44-46-60-96(94)80-108(106)120(104)136)130(118,99-73-89(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-,113-109-,114-110+
InChIKeyURGXYYFTCOYFTF-CXVYCHCPSA-N
MW1978.95 g/mol
LogP39.51
Rot. Bonds48

About (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 156630448) has the molecular formula C130H136N4O2S6 and a molecular weight of 1978.95 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID156630448
Molecular FormulaC130H136N4O2S6
Molecular Weight1978.95 g/mol
Exact Mass1976.90
IUPAC Name(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3sc4c(c3s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3c4c(sc23)-c2sc3cc(/C=C/C=C5\C(=O)c6cc7ccccc7cc6\C5=C(\C#N)[N+]#[C-])sc3c2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2cc3ccccc3cc2\1
InChIInChI=1S/C130H136N4O2S6/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)129(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)115-121-111(81-101(137-121)61-47-63-103-113(109(83-131)133-9)105-77-93-57-43-45-59-95(93)79-107(105)119(103)135)139-123(115)125-117(129)127-128(141-125)118-126(142-127)124-116(122-112(140-124)82-102(138-122)62-48-64-104-114(110(84-132)134-10)106-78-94-58-44-46-60-96(94)80-108(106)120(104)136)130(118,99-73-89(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-,113-109-,114-110+
InChIKeyURGXYYFTCOYFTF-CXVYCHCPSA-N
XLogP39.51
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001978.95
LogP ≤ 539.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 156630448) is (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-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-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3sc4c(c3s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3c4c(sc23)-c2sc3cc(/C=C/C=C5\C(=O)c6cc7ccccc7cc6\C5=C(\C#N)[N+]#[C-])sc3c2C4(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-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is URGXYYFTCOYFTF-CXVYCHCPSA-N. The full InChI is InChI=1S/C130H136N4O2S6/c1-11-19-27-35-49-85-65-86(50-36-28-20-12-2)70-97(69-85)129(98-71-87(51-37-29-21-13-3)66-88(72-98)52-38-30-22-14-4)115-121-111(81-101(137-121)61-47-63-103-113(109(83-131)133-9)105-77-93-57-43-45-59-95(93)79-107(105)119(103)135)139-123(115)125-117(129)127-128(141-125)118-126(142-127)124-116(122-112(140-124)82-102(138-122)62-48-64-104-114(110(84-132)134-10)106-78-94-58-44-46-60-96(94)80-108(106)120(104)136)130(118,99-73-89(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-,113-109-,114-110+.
What are the key properties of (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1978.95 g/mol, XLogP of 39.51, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 156630448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).