10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

C61H48O4S2 — CID 102129334

IUPAC10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESCc1sc(-c2cc3ccccc3c3c2OCCCOc2ccc4ccccc4c2-3)cc1C1=C(c2cc(-c3cc4ccccc4c4c3OCCCOc3ccc5ccccc5c3-4)sc2C)CCC1
InChIInChI=1S/C61H48O4S2/c1-36-48(34-54(66-36)50-32-40-16-5-9-20-44(40)58-56-42-18-7-3-14-38(42)24-26-52(56)62-28-12-30-64-60(50)58)46-22-11-23-47(46)49-35-55(67-37(49)2)51-33-41-17-6-10-21-45(41)59-57-43-19-8-4-15-39(43)25-27-53(57)63-29-13-31-65-61(51)59/h3-10,14-21,24-27,32-35H,11-13,22-23,28-31H2,1-2H3
InChIKeyZBJQXSXFLZHPMC-UHFFFAOYSA-N
MW909.18 g/mol
LogP17.12
Rot. Bonds4

About 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (PubChem CID 102129334) has the molecular formula C61H48O4S2 and a molecular weight of 909.18 g/mol. Its IUPAC name is 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.

Molecular Properties

Compound Name10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
PubChem CID102129334
Molecular FormulaC61H48O4S2
Molecular Weight909.18 g/mol
Exact Mass908.30
IUPAC Name10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESCc1sc(-c2cc3ccccc3c3c2OCCCOc2ccc4ccccc4c2-3)cc1C1=C(c2cc(-c3cc4ccccc4c4c3OCCCOc3ccc5ccccc5c3-4)sc2C)CCC1
InChIInChI=1S/C61H48O4S2/c1-36-48(34-54(66-36)50-32-40-16-5-9-20-44(40)58-56-42-18-7-3-14-38(42)24-26-52(56)62-28-12-30-64-60(50)58)46-22-11-23-47(46)49-35-55(67-37(49)2)51-33-41-17-6-10-21-45(41)59-57-43-19-8-4-15-39(43)25-27-53(57)63-29-13-31-65-61(51)59/h3-10,14-21,24-27,32-35H,11-13,22-23,28-31H2,1-2H3
InChIKeyZBJQXSXFLZHPMC-UHFFFAOYSA-N
XLogP17.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.18
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The IUPAC name of 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (CID 102129334) is 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.
What is the SMILES notation for 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The canonical SMILES for 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is Cc1sc(-c2cc3ccccc3c3c2OCCCOc2ccc4ccccc4c2-3)cc1C1=C(c2cc(-c3cc4ccccc4c4c3OCCCOc3ccc5ccccc5c3-4)sc2C)CCC1.
What is the InChIKey of 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The InChIKey is ZBJQXSXFLZHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48O4S2/c1-36-48(34-54(66-36)50-32-40-16-5-9-20-44(40)58-56-42-18-7-3-14-38(42)24-26-52(56)62-28-12-30-64-60(50)58)46-22-11-23-47(46)49-35-55(67-37(49)2)51-33-41-17-6-10-21-45(41)59-57-43-19-8-4-15-39(43)25-27-53(57)63-29-13-31-65-61(51)59/h3-10,14-21,24-27,32-35H,11-13,22-23,28-31H2,1-2H3.
What are the key properties of 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene has a molecular weight of 909.18 g/mol, XLogP of 17.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is sourced from PubChem (CID 102129334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).