2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane

C62H48O4S4 — CID 146366666

IUPAC2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C4OCCO4)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C62H48O4S4/c1-35-5-15-41(16-6-35)61(42-17-7-36(2)8-18-42)47-33-39(49-25-27-51(67-49)59-63-29-30-64-59)13-23-45(47)55-53(61)57-58(69-55)54-56(70-57)46-24-14-40(50-26-28-52(68-50)60-65-31-32-66-60)34-48(46)62(54,43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44/h5-28,33-34,59-60H,29-32H2,1-4H3
InChIKeyVXHHHIMBZKJGMX-UHFFFAOYSA-N
MW985.33 g/mol
LogP16.47
Rot. Bonds8

About 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane

2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane (PubChem CID 146366666) has the molecular formula C62H48O4S4 and a molecular weight of 985.33 g/mol. Its IUPAC name is 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane
PubChem CID146366666
Molecular FormulaC62H48O4S4
Molecular Weight985.33 g/mol
Exact Mass984.24
IUPAC Name2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C4OCCO4)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C62H48O4S4/c1-35-5-15-41(16-6-35)61(42-17-7-36(2)8-18-42)47-33-39(49-25-27-51(67-49)59-63-29-30-64-59)13-23-45(47)55-53(61)57-58(69-55)54-56(70-57)46-24-14-40(50-26-28-52(68-50)60-65-31-32-66-60)34-48(46)62(54,43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44/h5-28,33-34,59-60H,29-32H2,1-4H3
InChIKeyVXHHHIMBZKJGMX-UHFFFAOYSA-N
XLogP16.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.33
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane?
The IUPAC name of 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane (CID 146366666) is 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane?
The canonical SMILES for 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane is Cc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ccc(C4OCCO4)s3)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane?
The InChIKey is VXHHHIMBZKJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48O4S4/c1-35-5-15-41(16-6-35)61(42-17-7-36(2)8-18-42)47-33-39(49-25-27-51(67-49)59-63-29-30-64-59)13-23-45(47)55-53(61)57-58(69-55)54-56(70-57)46-24-14-40(50-26-28-52(68-50)60-65-31-32-66-60)34-48(46)62(54,43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44/h5-28,33-34,59-60H,29-32H2,1-4H3.
What are the key properties of 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane?
2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane has a molecular weight of 985.33 g/mol, XLogP of 16.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-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]thiophen-2-yl]-1,3-dioxolane is sourced from PubChem (CID 146366666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).