2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 155313498) has the molecular formula C98H92Cl4N4O6S4 and a molecular weight of 1691.92 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name	2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID	155313498
Molecular Formula	C98H92Cl4N4O6S4
Molecular Weight	1691.92 g/mol
Exact Mass	1688.47
IUPAC Name	2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES	CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc3-c3sc4c5c(sc4c32)-c2cc(/C=C3\C(=O)c4cc(Cl)c(Cl)cc4C3=C(C#N)C#N)sc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChI	InChI=1S/C98H92Cl4N4O6S4/c1-5-9-13-17-21-25-45-109-67-37-29-63(30-38-67)97(64-31-39-68(40-32-64)110-46-26-22-18-14-10-6-2)87-91(79-51-71(113-95(79)97)49-77-85(61(57-103)58-104)73-53-81(99)83(101)55-75(73)89(77)107)115-94-88-92(116-93(87)94)80-52-72(50-78-86(62(59-105)60-106)74-54-82(100)84(102)56-76(74)90(78)108)114-96(80)98(88,65-33-41-69(42-34-65)111-47-27-23-19-15-11-7-3)66-35-43-70(44-36-66)112-48-28-24-20-16-12-8-4/h29-44,49-56H,5-28,45-48H2,1-4H3/b77-49-,78-50-
InChIKey	QSIPKNGMAOQAGN-NBPLLSTCSA-N
XLogP	29.54
TPSA	166.22 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	38
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.92
LogP ≤ 5	29.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 155313498) is 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc3-c3sc4c5c(sc4c32)-c2cc(/C=C3\C(=O)c4cc(Cl)c(Cl)cc4C3=C(C#N)C#N)sc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.

What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is QSIPKNGMAOQAGN-NBPLLSTCSA-N. The full InChI is InChI=1S/C98H92Cl4N4O6S4/c1-5-9-13-17-21-25-45-109-67-37-29-63(30-38-67)97(64-31-39-68(40-32-64)110-46-26-22-18-14-10-6-2)87-91(79-51-71(113-95(79)97)49-77-85(61(57-103)58-104)73-53-81(99)83(101)55-75(73)89(77)107)115-94-88-92(116-93(87)94)80-52-72(50-78-86(62(59-105)60-106)74-54-82(100)84(102)56-76(74)90(78)108)114-96(80)98(88,65-33-41-69(42-34-65)111-47-27-23-19-15-11-7-3)66-35-43-70(44-36-66)112-48-28-24-20-16-12-8-4/h29-44,49-56H,5-28,45-48H2,1-4H3/b77-49-,78-50-.

What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

Where does this data come from?

All data for 2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 155313498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).