2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C100H76F6N6O10S4 — CID 164979541

IUPAC2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC(C)(C)c6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6C5=CC4C=C2OC3(C)C)C(=O)c2ccccc21
InChIInChI=1S/C48H28N6O4S2.C44H30O6S2.2C2H3F3.2C2H6/c1-47(2)31-19-37(53-41-39(33(21-49)51-5)25-11-7-9-13-27(25)43(41)55)59-45(31)29-15-24-18-36-30(16-23(24)17-35(29)57-47)46-32(48(3,4)58-36)20-38(60-46)54-42-40(34(22-50)52-6)26-12-8-10-14-28(26)44(42)56;1-43(2)33-19-23(17-31-37(45)25-9-5-6-10-26(25)38(31)46)51-41(33)29-13-22-16-36-30(14-21(22)15-35(29)49-43)42-34(44(3,4)50-36)20-24(52-42)18-32-39(47)27-11-7-8-12-28(27)40(32)48;2*1-2(3,4)5;2*1-2/h7-20,23-24H,1-4H3;5-22H,1-4H3;2*1H3;2*1-2H3/b39-33+,40-34?,53-41?,54-42?;;;;;
InChIKeyFGYDVUAVYUSOGX-WPGXOKRJSA-N
MW1764.00 g/mol
LogP26.03
Rot. Bonds4

About 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164979541) has the molecular formula C100H76F6N6O10S4 and a molecular weight of 1764.00 g/mol. Its IUPAC name is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound Name2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
PubChem CID164979541
Molecular FormulaC100H76F6N6O10S4
Molecular Weight1764.00 g/mol
Exact Mass1762.44
IUPAC Name2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC(C)(C)c6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6C5=CC4C=C2OC3(C)C)C(=O)c2ccccc21
InChIInChI=1S/C48H28N6O4S2.C44H30O6S2.2C2H3F3.2C2H6/c1-47(2)31-19-37(53-41-39(33(21-49)51-5)25-11-7-9-13-27(25)43(41)55)59-45(31)29-15-24-18-36-30(16-23(24)17-35(29)57-47)46-32(48(3,4)58-36)20-38(60-46)54-42-40(34(22-50)52-6)26-12-8-10-14-28(26)44(42)56;1-43(2)33-19-23(17-31-37(45)25-9-5-6-10-26(25)38(31)46)51-41(33)29-13-22-16-36-30(14-21(22)15-35(29)49-43)42-34(44(3,4)50-36)20-24(52-42)18-32-39(47)27-11-7-8-12-28(27)40(32)48;2*1-2(3,4)5;2*1-2/h7-20,23-24H,1-4H3;5-22H,1-4H3;2*1H3;2*1-2H3/b39-33+,40-34?,53-41?,54-42?;;;;;
InChIKeyFGYDVUAVYUSOGX-WPGXOKRJSA-N
XLogP26.03
TPSA220.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.00
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164979541) is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC(C)(C)c6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6C5=CC4C=C2OC3(C)C)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is FGYDVUAVYUSOGX-WPGXOKRJSA-N. The full InChI is InChI=1S/C48H28N6O4S2.C44H30O6S2.2C2H3F3.2C2H6/c1-47(2)31-19-37(53-41-39(33(21-49)51-5)25-11-7-9-13-27(25)43(41)55)59-45(31)29-15-24-18-36-30(16-23(24)17-35(29)57-47)46-32(48(3,4)58-36)20-38(60-46)54-42-40(34(22-50)52-6)26-12-8-10-14-28(26)44(42)56;1-43(2)33-19-23(17-31-37(45)25-9-5-6-10-26(25)38(31)46)51-41(33)29-13-22-16-36-30(14-21(22)15-35(29)49-43)42-34(44(3,4)50-36)20-24(52-42)18-32-39(47)27-11-7-8-12-28(27)40(32)48;2*1-2(3,4)5;2*1-2/h7-20,23-24H,1-4H3;5-22H,1-4H3;2*1H3;2*1-2H3/b39-33+,40-34?,53-41?,54-42?;;;;;.
What are the key properties of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 1764.00 g/mol, XLogP of 26.03, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164979541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).