(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C118H114F4N4O4S6 — CID 154612979

IUPAC(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C118H114F4N4O4S6/c1-11-19-25-29-39-73-43-33-47-77(55-73)117(78-48-34-44-74(56-78)40-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-51-53-99(133-97)129-69-71(17-7)37-23-15-5)114-106(104(113(105)135-115)98-52-54-100(134-98)130-70-72(18-8)38-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-49-35-45-75(57-79)41-31-27-21-13-3)80-50-36-46-76(58-80)42-32-28-22-14-4/h33-36,43-66,71-72H,11-32,37-42,69-70H2,1-8H3/b87-59-,88-60-,101-95-,102-96+
InChIKeyCXCTTZGYJQKDMJ-DIGBOYDZSA-N
MW1920.63 g/mol
LogP35.53
Rot. Bonds42

About (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154612979) has the molecular formula C118H114F4N4O4S6 and a molecular weight of 1920.63 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID154612979
Molecular FormulaC118H114F4N4O4S6
Molecular Weight1920.63 g/mol
Exact Mass1918.71
IUPAC Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C118H114F4N4O4S6/c1-11-19-25-29-39-73-43-33-47-77(55-73)117(78-48-34-44-74(56-78)40-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-51-53-99(133-97)129-69-71(17-7)37-23-15-5)114-106(104(113(105)135-115)98-52-54-100(134-98)130-70-72(18-8)38-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-49-35-45-75(57-79)41-31-27-21-13-3)80-50-36-46-76(58-80)42-32-28-22-14-4/h33-36,43-66,71-72H,11-32,37-42,69-70H2,1-8H3/b87-59-,88-60-,101-95-,102-96+
InChIKeyCXCTTZGYJQKDMJ-DIGBOYDZSA-N
XLogP35.53
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.63
LogP ≤ 535.53
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]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 154612979) is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is CXCTTZGYJQKDMJ-DIGBOYDZSA-N. The full InChI is InChI=1S/C118H114F4N4O4S6/c1-11-19-25-29-39-73-43-33-47-77(55-73)117(78-48-34-44-74(56-78)40-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-51-53-99(133-97)129-69-71(17-7)37-23-15-5)114-106(104(113(105)135-115)98-52-54-100(134-98)130-70-72(18-8)38-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-49-35-45-75(57-79)41-31-27-21-13-3)80-50-36-46-76(58-80)42-32-28-22-14-4/h33-36,43-66,71-72H,11-32,37-42,69-70H2,1-8H3/b87-59-,88-60-,101-95-,102-96+.
What are the key properties of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1920.63 g/mol, XLogP of 35.53, 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]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(3-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154612979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).