(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C74H36F4N4O4S6 — CID 159318693

IUPAC(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(C)cc2)(c2ccc(C)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(C)cc2)(c2ccc(C)cc2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C74H36F4N4O4S6/c1-33-7-15-37(16-8-33)73(38-17-9-34(2)10-18-38)59-65-55(25-41(87-65)23-47-57(53(31-79)81-5)43-27-49(75)51(77)29-45(43)61(47)83)89-67(59)69-63(85-73)71-72(91-69)64-70(92-71)68-60(74(86-64,39-19-11-35(3)12-20-39)40-21-13-36(4)14-22-40)66-56(90-68)26-42(88-66)24-48-58(54(32-80)82-6)44-28-50(76)52(78)30-46(44)62(48)84/h7-30H,1-4H3/b47-23-,48-24-,57-53-,58-54+
InChIKeyZUKAJYCFHKWZRM-HZYPKFAASA-N
MW1313.52 g/mol
LogP20.88
Rot. Bonds6

About (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 159318693) has the molecular formula C74H36F4N4O4S6 and a molecular weight of 1313.52 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID159318693
Molecular FormulaC74H36F4N4O4S6
Molecular Weight1313.52 g/mol
Exact Mass1312.10
IUPAC Name(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(C)cc2)(c2ccc(C)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(C)cc2)(c2ccc(C)cc2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C74H36F4N4O4S6/c1-33-7-15-37(16-8-33)73(38-17-9-34(2)10-18-38)59-65-55(25-41(87-65)23-47-57(53(31-79)81-5)43-27-49(75)51(77)29-45(43)61(47)83)89-67(59)69-63(85-73)71-72(91-69)64-70(92-71)68-60(74(86-64,39-19-11-35(3)12-20-39)40-21-13-36(4)14-22-40)66-56(90-68)26-42(88-66)24-48-58(54(32-80)82-6)44-28-50(76)52(78)30-46(44)62(48)84/h7-30H,1-4H3/b47-23-,48-24-,57-53-,58-54+
InChIKeyZUKAJYCFHKWZRM-HZYPKFAASA-N
XLogP20.88
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.52
LogP ≤ 520.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 159318693) is (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(C)cc2)(c2ccc(C)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(C)cc2)(c2ccc(C)cc2)O4)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is ZUKAJYCFHKWZRM-HZYPKFAASA-N. The full InChI is InChI=1S/C74H36F4N4O4S6/c1-33-7-15-37(16-8-33)73(38-17-9-34(2)10-18-38)59-65-55(25-41(87-65)23-47-57(53(31-79)81-5)43-27-49(75)51(77)29-45(43)61(47)83)89-67(59)69-63(85-73)71-72(91-69)64-70(92-71)68-60(74(86-64,39-19-11-35(3)12-20-39)40-21-13-36(4)14-22-40)66-56(90-68)26-42(88-66)24-48-58(54(32-80)82-6)44-28-50(76)52(78)30-46(44)62(48)84/h7-30H,1-4H3/b47-23-,48-24-,57-53-,58-54+.
What are the key properties of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1313.52 g/mol, XLogP of 20.88, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159318693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).