2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C48H24F4N6O4S2 — CID 164947245

IUPAC2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H24F4N6O4S2/c1-47(2)27-9-19-8-26-28(48(3,4)62-36-16-38(64-46(26)36)58-42-40(34(18-54)56-6)22-12-30(50)32(52)14-24(22)44(42)60)10-20(19)7-25(27)45-35(61-47)15-37(63-45)57-41-39(33(17-53)55-5)21-11-29(49)31(51)13-23(21)43(41)59/h7-16,19-20H,1-4H3/b39-33+,40-34?,57-41?,58-42?
InChIKeyFXVFWZVHQZMMOJ-TUTDVAFUSA-N
MW888.88 g/mol
LogP11.53
Rot. Bonds2

About 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164947245) has the molecular formula C48H24F4N6O4S2 and a molecular weight of 888.88 g/mol. Its IUPAC name is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID164947245
Molecular FormulaC48H24F4N6O4S2
Molecular Weight888.88 g/mol
Exact Mass888.12
IUPAC Name2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H24F4N6O4S2/c1-47(2)27-9-19-8-26-28(48(3,4)62-36-16-38(64-46(26)36)58-42-40(34(18-54)56-6)22-12-30(50)32(52)14-24(22)44(42)60)10-20(19)7-25(27)45-35(61-47)15-37(63-45)57-41-39(33(17-53)55-5)21-11-29(49)31(51)13-23(21)43(41)59/h7-16,19-20H,1-4H3/b39-33+,40-34?,57-41?,58-42?
InChIKeyFXVFWZVHQZMMOJ-TUTDVAFUSA-N
XLogP11.53
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.88
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 164947245) is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is FXVFWZVHQZMMOJ-TUTDVAFUSA-N. The full InChI is InChI=1S/C48H24F4N6O4S2/c1-47(2)27-9-19-8-26-28(48(3,4)62-36-16-38(64-46(26)36)58-42-40(34(18-54)56-6)22-12-30(50)32(52)14-24(22)44(42)60)10-20(19)7-25(27)45-35(61-47)15-37(63-45)57-41-39(33(17-53)55-5)21-11-29(49)31(51)13-23(21)43(41)59/h7-16,19-20H,1-4H3/b39-33+,40-34?,57-41?,58-42?.
What are the key properties of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 888.88 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164947245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).