2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile

C65H42N2OS2 — CID 167172029

IUPAC2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3c2ccc2sccc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc3sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc3c2-4)cc1
InChIInChI=1S/C65H42N2OS2/c1-37-9-17-42(18-10-37)64(43-19-11-38(2)12-20-43)54-25-27-58-49(29-30-69-58)61(54)50-33-57-51(34-56(50)64)62-52-31-46(32-53-60(41(35-66)36-67)47-7-5-6-8-48(47)63(53)68)70-59(52)28-26-55(62)65(57,44-21-13-39(3)14-22-44)45-23-15-40(4)16-24-45/h5-34H,1-4H3/b53-32-
InChIKeyBHDACXNVLSAGHF-LOPFBUAKSA-N
MW931.20 g/mol
LogP16.16
Rot. Bonds5

About 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 167172029) has the molecular formula C65H42N2OS2 and a molecular weight of 931.20 g/mol. Its IUPAC name is 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile
PubChem CID167172029
Molecular FormulaC65H42N2OS2
Molecular Weight931.20 g/mol
Exact Mass930.27
IUPAC Name2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3c2ccc2sccc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc3sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc3c2-4)cc1
InChIInChI=1S/C65H42N2OS2/c1-37-9-17-42(18-10-37)64(43-19-11-38(2)12-20-43)54-25-27-58-49(29-30-69-58)61(54)50-33-57-51(34-56(50)64)62-52-31-46(32-53-60(41(35-66)36-67)47-7-5-6-8-48(47)63(53)68)70-59(52)28-26-55(62)65(57,44-21-13-39(3)14-22-44)45-23-15-40(4)16-24-45/h5-34H,1-4H3/b53-32-
InChIKeyBHDACXNVLSAGHF-LOPFBUAKSA-N
XLogP16.16
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.20
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-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)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 167172029) is 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3c2ccc2sccc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc3sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc3c2-4)cc1.
What is the InChIKey of 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is BHDACXNVLSAGHF-LOPFBUAKSA-N. The full InChI is InChI=1S/C65H42N2OS2/c1-37-9-17-42(18-10-37)64(43-19-11-38(2)12-20-43)54-25-27-58-49(29-30-69-58)61(54)50-33-57-51(34-56(50)64)62-52-31-46(32-53-60(41(35-66)36-67)47-7-5-6-8-48(47)63(53)68)70-59(52)28-26-55(62)65(57,44-21-13-39(3)14-22-44)45-23-15-40(4)16-24-45/h5-34H,1-4H3/b53-32-.
What are the key properties of 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 931.20 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 167172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).