(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C120H120F2N4O4S6 — CID 154612956

IUPAC(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(OC)ccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(OC)ccc2\1
InChIInChI=1S/C120H120F2N4O4S6/c1-13-21-27-31-37-75-41-49-79(50-42-75)119(80-51-43-76(44-52-80)38-32-28-22-14-2)93-67-85(65-91-103(97(71-123)125-9)87-59-57-83(129-11)63-89(87)111(91)127)131-113(93)117-109(119)107-105(101-69-95(121)99(133-101)61-73(19-7)35-25-17-5)116-108(106(115(107)135-117)102-70-96(122)100(134-102)62-74(20-8)36-26-18-6)110-118(136-116)114-94(68-86(132-114)66-92-104(98(72-124)126-10)88-60-58-84(130-12)64-90(88)112(92)128)120(110,81-53-45-77(46-54-81)39-33-29-23-15-3)82-55-47-78(48-56-82)40-34-30-24-16-4/h41-60,63-70,73-74H,13-40,61-62H2,1-8,11-12H3/b91-65-,92-66-,103-97-,104-98+
InChIKeyQCWBDKZYPFPAIU-HUZCAAPYSA-N
MW1912.70 g/mol
LogP35.59
Rot. Bonds42

About (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154612956) has the molecular formula C120H120F2N4O4S6 and a molecular weight of 1912.70 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID154612956
Molecular FormulaC120H120F2N4O4S6
Molecular Weight1912.70 g/mol
Exact Mass1910.76
IUPAC Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(OC)ccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(OC)ccc2\1
InChIInChI=1S/C120H120F2N4O4S6/c1-13-21-27-31-37-75-41-49-79(50-42-75)119(80-51-43-76(44-52-80)38-32-28-22-14-2)93-67-85(65-91-103(97(71-123)125-9)87-59-57-83(129-11)63-89(87)111(91)127)131-113(93)117-109(119)107-105(101-69-95(121)99(133-101)61-73(19-7)35-25-17-5)116-108(106(115(107)135-117)102-70-96(122)100(134-102)62-74(20-8)36-26-18-6)110-118(136-116)114-94(68-86(132-114)66-92-104(98(72-124)126-10)88-60-58-84(130-12)64-90(88)112(92)128)120(110,81-53-45-77(46-54-81)39-33-29-23-15-3)82-55-47-78(48-56-82)40-34-30-24-16-4/h41-60,63-70,73-74H,13-40,61-62H2,1-8,11-12H3/b91-65-,92-66-,103-97-,104-98+
InChIKeyQCWBDKZYPFPAIU-HUZCAAPYSA-N
XLogP35.59
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.70
LogP ≤ 535.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 154612956) is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(OC)ccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(OC)ccc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is QCWBDKZYPFPAIU-HUZCAAPYSA-N. The full InChI is InChI=1S/C120H120F2N4O4S6/c1-13-21-27-31-37-75-41-49-79(50-42-75)119(80-51-43-76(44-52-80)38-32-28-22-14-2)93-67-85(65-91-103(97(71-123)125-9)87-59-57-83(129-11)63-89(87)111(91)127)131-113(93)117-109(119)107-105(101-69-95(121)99(133-101)61-73(19-7)35-25-17-5)116-108(106(115(107)135-117)102-70-96(122)100(134-102)62-74(20-8)36-26-18-6)110-118(136-116)114-94(68-86(132-114)66-92-104(98(72-124)126-10)88-60-58-84(130-12)64-90(88)112(92)128)120(110,81-53-45-77(46-54-81)39-33-29-23-15-3)82-55-47-78(48-56-82)40-34-30-24-16-4/h41-60,63-70,73-74H,13-40,61-62H2,1-8,11-12H3/b91-65-,92-66-,103-97-,104-98+.
What are the key properties of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1912.70 g/mol, XLogP of 35.59, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5-methoxy-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-methoxy-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154612956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).