(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C106H122F4N8O2S4Se — CID 176624058

IUPAC(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)\C(=O)c2cc3cc(F)c(F)cc3cc2\1
InChIInChI=1S/C106H122F4N8O2S4Se/c1-9-15-21-27-31-33-35-39-45-51-73-87(61-79-89(85(63-111)113-7)75-53-69-57-81(107)83(109)59-71(69)55-77(75)99(79)119)121-105-97-103(123-101(73)105)91-93-94(116-125-115-93)92-96(95(91)117(97)65-67(47-41-25-19-13-5)49-43-37-29-23-17-11-3)118(66-68(48-42-26-20-14-6)50-44-38-30-24-18-12-4)98-104(92)124-102-74(52-46-40-36-34-32-28-22-16-10-2)88(122-106(98)102)62-80-90(86(64-112)114-8)76-54-70-58-82(108)84(110)60-72(70)56-78(76)100(80)120/h53-62,67-68H,9-52,65-66H2,1-6H3/b79-61-,80-62-,89-85-,90-86+
InChIKeyBSWSYOJUASZUPQ-PAEIORQTSA-N
MW1823.42 g/mol
LogP34.01
Rot. Bonds50

About (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176624058) has the molecular formula C106H122F4N8O2S4Se and a molecular weight of 1823.42 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID176624058
Molecular FormulaC106H122F4N8O2S4Se
Molecular Weight1823.42 g/mol
Exact Mass1822.77
IUPAC Name(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)\C(=O)c2cc3cc(F)c(F)cc3cc2\1
InChIInChI=1S/C106H122F4N8O2S4Se/c1-9-15-21-27-31-33-35-39-45-51-73-87(61-79-89(85(63-111)113-7)75-53-69-57-81(107)83(109)59-71(69)55-77(75)99(79)119)121-105-97-103(123-101(73)105)91-93-94(116-125-115-93)92-96(95(91)117(97)65-67(47-41-25-19-13-5)49-43-37-29-23-17-11-3)118(66-68(48-42-26-20-14-6)50-44-38-30-24-18-12-4)98-104(92)124-102-74(52-46-40-36-34-32-28-22-16-10-2)88(122-106(98)102)62-80-90(86(64-112)114-8)76-54-70-58-82(108)84(110)60-72(70)56-78(76)100(80)120/h53-62,67-68H,9-52,65-66H2,1-6H3/b79-61-,80-62-,89-85-,90-86+
InChIKeyBSWSYOJUASZUPQ-PAEIORQTSA-N
XLogP34.01
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001823.42
LogP ≤ 534.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-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-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176624058) is (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)\C(=O)c2cc3cc(F)c(F)cc3cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BSWSYOJUASZUPQ-PAEIORQTSA-N. The full InChI is InChI=1S/C106H122F4N8O2S4Se/c1-9-15-21-27-31-33-35-39-45-51-73-87(61-79-89(85(63-111)113-7)75-53-69-57-81(107)83(109)59-71(69)55-77(75)99(79)119)121-105-97-103(123-101(73)105)91-93-94(116-125-115-93)92-96(95(91)117(97)65-67(47-41-25-19-13-5)49-43-37-29-23-17-11-3)118(66-68(48-42-26-20-14-6)50-44-38-30-24-18-12-4)98-104(92)124-102-74(52-46-40-36-34-32-28-22-16-10-2)88(122-106(98)102)62-80-90(86(64-112)114-8)76-54-70-58-82(108)84(110)60-72(70)56-78(76)100(80)120/h53-62,67-68H,9-52,65-66H2,1-6H3/b79-61-,80-62-,89-85-,90-86+.
What are the key properties of (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1823.42 g/mol, XLogP of 34.01, 50 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176624058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).