2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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

C98H96N4O2S4 — CID 153448609

IUPAC2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C98H96N4O2S4/c1-5-9-13-17-21-25-33-65-41-49-71(50-42-65)97(72-51-43-66(44-52-72)34-26-22-18-14-10-6-2)83-59-75(57-81-85(69(61-99)62-100)77-37-29-31-39-79(77)89(81)103)105-91(83)93-87(97)95-96(107-93)88-94(108-95)92-84(60-76(106-92)58-82-86(70(63-101)64-102)78-38-30-32-40-80(78)90(82)104)98(88,73-53-45-67(46-54-73)35-27-23-19-15-11-7-3)74-55-47-68(48-56-74)36-28-24-20-16-12-8-4/h29-32,37-60H,5-28,33-36H2,1-4H3/b81-57-,82-58-
InChIKeyUALNUJPKJSGQRV-KDNYMMEOSA-N
MW1490.14 g/mol
LogP27.59
Rot. Bonds34

About 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 153448609) has the molecular formula C98H96N4O2S4 and a molecular weight of 1490.14 g/mol. Its IUPAC name is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 CID153448609
Molecular FormulaC98H96N4O2S4
Molecular Weight1490.14 g/mol
Exact Mass1488.64
IUPAC Name2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C98H96N4O2S4/c1-5-9-13-17-21-25-33-65-41-49-71(50-42-65)97(72-51-43-66(44-52-72)34-26-22-18-14-10-6-2)83-59-75(57-81-85(69(61-99)62-100)77-37-29-31-39-79(77)89(81)103)105-91(83)93-87(97)95-96(107-93)88-94(108-95)92-84(60-76(106-92)58-82-86(70(63-101)64-102)78-38-30-32-40-80(78)90(82)104)98(88,73-53-45-67(46-54-73)35-27-23-19-15-11-7-3)74-55-47-68(48-56-74)36-28-24-20-16-12-8-4/h29-32,37-60H,5-28,33-36H2,1-4H3/b81-57-,82-58-
InChIKeyUALNUJPKJSGQRV-KDNYMMEOSA-N
XLogP27.59
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.14
LogP ≤ 527.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 153448609) is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 UALNUJPKJSGQRV-KDNYMMEOSA-N. The full InChI is InChI=1S/C98H96N4O2S4/c1-5-9-13-17-21-25-33-65-41-49-71(50-42-65)97(72-51-43-66(44-52-72)34-26-22-18-14-10-6-2)83-59-75(57-81-85(69(61-99)62-100)77-37-29-31-39-79(77)89(81)103)105-91(83)93-87(97)95-96(107-93)88-94(108-95)92-84(60-76(106-92)58-82-86(70(63-101)64-102)78-38-30-32-40-80(78)90(82)104)98(88,73-53-45-67(46-54-73)35-27-23-19-15-11-7-3)74-55-47-68(48-56-74)36-28-24-20-16-12-8-4/h29-32,37-60H,5-28,33-36H2,1-4H3/b81-57-,82-58-.
What are the key properties of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 1490.14 g/mol, XLogP of 27.59, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 153448609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).