2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C86H72N4O6S4 — CID 153448643

IUPAC2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2ccccc2/1
InChIInChI=1S/C86H72N4O6S4/c1-10-49(5)45-93-58-30-22-54(23-31-58)85(55-24-32-59(33-25-55)94-46-50(6)11-2)70-40-62(38-68-73(53(42-87)43-88)64-18-14-16-20-66(64)77(68)91)97-79(70)81-75(85)83-84(99-81)76-82(100-83)80-71(41-63(98-80)39-69-74(72(44-89)90-9)65-19-15-17-21-67(65)78(69)92)86(76,56-26-34-60(35-27-56)95-47-51(7)12-3)57-28-36-61(37-29-57)96-48-52(8)13-4/h14-41,49-52H,10-13,45-48H2,1-8H3/b68-38-,69-39-,74-72+/t49-,50-,51+,52+/m0/s1
InChIKeyQLZWZMWOYLAWNL-ZXHWSWHASA-N
MW1385.81 g/mol
LogP22.03
Rot. Bonds22

About 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 153448643) has the molecular formula C86H72N4O6S4 and a molecular weight of 1385.81 g/mol. Its IUPAC name is 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID153448643
Molecular FormulaC86H72N4O6S4
Molecular Weight1385.81 g/mol
Exact Mass1384.43
IUPAC Name2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2ccccc2/1
InChIInChI=1S/C86H72N4O6S4/c1-10-49(5)45-93-58-30-22-54(23-31-58)85(55-24-32-59(33-25-55)94-46-50(6)11-2)70-40-62(38-68-73(53(42-87)43-88)64-18-14-16-20-66(64)77(68)91)97-79(70)81-75(85)83-84(99-81)76-82(100-83)80-71(41-63(98-80)39-69-74(72(44-89)90-9)65-19-15-17-21-67(65)78(69)92)86(76,56-26-34-60(35-27-56)95-47-51(7)12-3)57-28-36-61(37-29-57)96-48-52(8)13-4/h14-41,49-52H,10-13,45-48H2,1-8H3/b68-38-,69-39-,74-72+/t49-,50-,51+,52+/m0/s1
InChIKeyQLZWZMWOYLAWNL-ZXHWSWHASA-N
XLogP22.03
TPSA146.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.81
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile 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 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 153448643) is 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2ccccc2/1.
What is the InChIKey of 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is QLZWZMWOYLAWNL-ZXHWSWHASA-N. The full InChI is InChI=1S/C86H72N4O6S4/c1-10-49(5)45-93-58-30-22-54(23-31-58)85(55-24-32-59(33-25-55)94-46-50(6)11-2)70-40-62(38-68-73(53(42-87)43-88)64-18-14-16-20-66(64)77(68)91)97-79(70)81-75(85)83-84(99-81)76-82(100-83)80-71(41-63(98-80)39-69-74(72(44-89)90-9)65-19-15-17-21-67(65)78(69)92)86(76,56-26-34-60(35-27-56)95-47-51(7)12-3)57-28-36-61(37-29-57)96-48-52(8)13-4/h14-41,49-52H,10-13,45-48H2,1-8H3/b68-38-,69-39-,74-72+/t49-,50-,51+,52+/m0/s1.
What are the key properties of 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1385.81 g/mol, XLogP of 22.03, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 153448643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).