16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene

C61H54OS — CID 170028702

IUPAC16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene
SMILESCC1(C)c2ccccc2-c2ccc(C3=C4C=CC=CC5C4C5C4=C3OC3C=CC(CC(C5=CC=C6C7CC=CC=C7C(C)(C)C6C5)C5=c6sc7ccccc7c6=CCC5)=CC43)cc21
InChIInChI=1S/C61H54OS/c1-60(2)48-21-10-7-14-37(48)39-27-25-35(32-50(39)60)46(43-20-13-19-42-41-16-9-12-23-53(41)63-59(42)43)30-34-24-29-52-47(31-34)57-56-45-18-6-5-17-44(55(45)56)54(58(57)62-52)36-26-28-40-38-15-8-11-22-49(38)61(3,4)51(40)33-36/h5-12,15-19,21-29,31,33,37,45-47,50,52,55-56H,13-14,20,30,32H2,1-4H3
InChIKeyBYVZWJHLOFOGMM-UHFFFAOYSA-N
MW835.17 g/mol
LogP13.57
Rot. Bonds5

About 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene

16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene (PubChem CID 170028702) has the molecular formula C61H54OS and a molecular weight of 835.17 g/mol. Its IUPAC name is 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene.

Molecular Properties

Compound Name16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene
PubChem CID170028702
Molecular FormulaC61H54OS
Molecular Weight835.17 g/mol
Exact Mass834.39
IUPAC Name16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene
SMILESCC1(C)c2ccccc2-c2ccc(C3=C4C=CC=CC5C4C5C4=C3OC3C=CC(CC(C5=CC=C6C7CC=CC=C7C(C)(C)C6C5)C5=c6sc7ccccc7c6=CCC5)=CC43)cc21
InChIInChI=1S/C61H54OS/c1-60(2)48-21-10-7-14-37(48)39-27-25-35(32-50(39)60)46(43-20-13-19-42-41-16-9-12-23-53(41)63-59(42)43)30-34-24-29-52-47(31-34)57-56-45-18-6-5-17-44(55(45)56)54(58(57)62-52)36-26-28-40-38-15-8-11-22-49(38)61(3,4)51(40)33-36/h5-12,15-19,21-29,31,33,37,45-47,50,52,55-56H,13-14,20,30,32H2,1-4H3
InChIKeyBYVZWJHLOFOGMM-UHFFFAOYSA-N
XLogP13.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.17
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene?
The IUPAC name of 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene (CID 170028702) is 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene.
What is the SMILES notation for 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene?
The canonical SMILES for 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene is CC1(C)c2ccccc2-c2ccc(C3=C4C=CC=CC5C4C5C4=C3OC3C=CC(CC(C5=CC=C6C7CC=CC=C7C(C)(C)C6C5)C5=c6sc7ccccc7c6=CCC5)=CC43)cc21.
What is the InChIKey of 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene?
The InChIKey is BYVZWJHLOFOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54OS/c1-60(2)48-21-10-7-14-37(48)39-27-25-35(32-50(39)60)46(43-20-13-19-42-41-16-9-12-23-53(41)63-59(42)43)30-34-24-29-52-47(31-34)57-56-45-18-6-5-17-44(55(45)56)54(58(57)62-52)36-26-28-40-38-15-8-11-22-49(38)61(3,4)51(40)33-36/h5-12,15-19,21-29,31,33,37,45-47,50,52,55-56H,13-14,20,30,32H2,1-4H3.
What are the key properties of 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene?
16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene has a molecular weight of 835.17 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(2,3-dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene is sourced from PubChem (CID 170028702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).