2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene

C104H98N4O2S4 — CID 167611051

IUPAC2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
SMILESCC.Cc1ccc(C)cc1.[C-]#[N+]C([N+]#[C-])=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4/C(=O)c5ccccc5C4=C(C#N)C#N)sc23)C(=O)c2ccccc21
InChIInChI=1S/C94H82N4O2S4.C8H10.C2H6/c1-7-11-15-19-27-59-35-43-64(44-36-59)93(65-45-37-60(38-46-65)28-20-16-12-8-2)78-56-75-79(55-74(78)88-84(93)90-80(103-88)53-68(101-90)51-76-82(63(57-95)58-96)70-31-23-25-33-72(70)86(76)99)94(66-47-39-61(40-48-66)29-21-17-13-9-3,67-49-41-62(42-50-67)30-22-18-14-10-4)85-89(75)104-81-54-69(102-91(81)85)52-77-83(92(97-5)98-6)71-32-24-26-34-73(71)87(77)100;1-7-3-5-8(2)6-4-7;1-2/h23-26,31-56H,7-22,27-30H2,1-4H3;3-6H,1-2H3;1-2H3/b76-51+,77-52+;;
InChIKeyLBCMQCCESRICDK-QEVIINJESA-N
MW1564.22 g/mol
LogP29.65
Rot. Bonds26

About 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene

2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene (PubChem CID 167611051) has the molecular formula C104H98N4O2S4 and a molecular weight of 1564.22 g/mol. Its IUPAC name is 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene.

Molecular Properties

Compound Name2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
PubChem CID167611051
Molecular FormulaC104H98N4O2S4
Molecular Weight1564.22 g/mol
Exact Mass1562.66
IUPAC Name2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
SMILESCC.Cc1ccc(C)cc1.[C-]#[N+]C([N+]#[C-])=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4/C(=O)c5ccccc5C4=C(C#N)C#N)sc23)C(=O)c2ccccc21
InChIInChI=1S/C94H82N4O2S4.C8H10.C2H6/c1-7-11-15-19-27-59-35-43-64(44-36-59)93(65-45-37-60(38-46-65)28-20-16-12-8-2)78-56-75-79(55-74(78)88-84(93)90-80(103-88)53-68(101-90)51-76-82(63(57-95)58-96)70-31-23-25-33-72(70)86(76)99)94(66-47-39-61(40-48-66)29-21-17-13-9-3,67-49-41-62(42-50-67)30-22-18-14-10-4)85-89(75)104-81-54-69(102-91(81)85)52-77-83(92(97-5)98-6)71-32-24-26-34-73(71)87(77)100;1-7-3-5-8(2)6-4-7;1-2/h23-26,31-56H,7-22,27-30H2,1-4H3;3-6H,1-2H3;1-2H3/b76-51+,77-52+;;
InChIKeyLBCMQCCESRICDK-QEVIINJESA-N
XLogP29.65
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.22
LogP ≤ 529.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene?
The IUPAC name of 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene (CID 167611051) is 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene.
What is the SMILES notation for 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene?
The canonical SMILES for 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene is CC.Cc1ccc(C)cc1.[C-]#[N+]C([N+]#[C-])=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3cc(/C=C4/C(=O)c5ccccc5C4=C(C#N)C#N)sc23)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene?
The InChIKey is LBCMQCCESRICDK-QEVIINJESA-N. The full InChI is InChI=1S/C94H82N4O2S4.C8H10.C2H6/c1-7-11-15-19-27-59-35-43-64(44-36-59)93(65-45-37-60(38-46-65)28-20-16-12-8-2)78-56-75-79(55-74(78)88-84(93)90-80(103-88)53-68(101-90)51-76-82(63(57-95)58-96)70-31-23-25-33-72(70)86(76)99)94(66-47-39-61(40-48-66)29-21-17-13-9-3,67-49-41-62(42-50-67)30-22-18-14-10-4)85-89(75)104-81-54-69(102-91(81)85)52-77-83(92(97-5)98-6)71-32-24-26-34-73(71)87(77)100;1-7-3-5-8(2)6-4-7;1-2/h23-26,31-56H,7-22,27-30H2,1-4H3;3-6H,1-2H3;1-2H3/b76-51+,77-52+;;.
What are the key properties of 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene?
2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene has a molecular weight of 1564.22 g/mol, XLogP of 29.65, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene is sourced from PubChem (CID 167611051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).