5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde

C58H40O2S4 — CID 146366665

IUPAC5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C=O)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H40O2S4/c1-33-5-15-39(16-6-33)57(40-17-7-34(2)8-18-40)47-29-37(49-27-23-43(31-59)61-49)13-25-45(47)53-51(57)55-56(63-53)52-54(64-55)46-26-14-38(50-28-24-44(32-60)62-50)30-48(46)58(52,41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42/h5-32H,1-4H3
InChIKeyARQCFMRKOWEJIF-UHFFFAOYSA-N
MW897.22 g/mol
LogP16.00
Rot. Bonds8

About 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde

5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde (PubChem CID 146366665) has the molecular formula C58H40O2S4 and a molecular weight of 897.22 g/mol. Its IUPAC name is 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde
PubChem CID146366665
Molecular FormulaC58H40O2S4
Molecular Weight897.22 g/mol
Exact Mass896.19
IUPAC Name5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C=O)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H40O2S4/c1-33-5-15-39(16-6-33)57(40-17-7-34(2)8-18-40)47-29-37(49-27-23-43(31-59)61-49)13-25-45(47)53-51(57)55-56(63-53)52-54(64-55)46-26-14-38(50-28-24-44(32-60)62-50)30-48(46)58(52,41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42/h5-32H,1-4H3
InChIKeyARQCFMRKOWEJIF-UHFFFAOYSA-N
XLogP16.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.22
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde (CID 146366665) is 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde is Cc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C=O)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde?
The InChIKey is ARQCFMRKOWEJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40O2S4/c1-33-5-15-39(16-6-33)57(40-17-7-34(2)8-18-40)47-29-37(49-27-23-43(31-59)61-49)13-25-45(47)53-51(57)55-56(63-53)52-54(64-55)46-26-14-38(50-28-24-44(32-60)62-50)30-48(46)58(52,41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42/h5-32H,1-4H3.
What are the key properties of 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde?
5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde has a molecular weight of 897.22 g/mol, XLogP of 16.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 146366665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).