1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene

C52H40S2 — CID 163639611

IUPAC1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene
SMILESCC1(C)c2cc(-c3cccc4sc5c(c34)C=CCC5)ccc2-c2c1cc1c3c2C=CCC3C(C)(C)c2cc(-c3cccc4sc5ccccc5c34)ccc2-1
InChIInChI=1S/C52H40S2/c1-51(2)39-17-9-16-37-47-34-25-23-30(32-15-11-21-46-50(32)36-13-6-8-19-44(36)54-46)27-41(34)52(3,4)42(47)28-38(48(37)39)33-24-22-29(26-40(33)51)31-14-10-20-45-49(31)35-12-5-7-18-43(35)53-45/h5-7,9-16,18,20-28,39H,8,17,19H2,1-4H3
InChIKeyIDCGRELIWCUAJE-UHFFFAOYSA-N
MW729.03 g/mol
LogP15.33
Rot. Bonds2

About 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene

1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene (PubChem CID 163639611) has the molecular formula C52H40S2 and a molecular weight of 729.03 g/mol. Its IUPAC name is 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene.

Molecular Properties

Compound Name1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene
PubChem CID163639611
Molecular FormulaC52H40S2
Molecular Weight729.03 g/mol
Exact Mass728.26
IUPAC Name1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene
SMILESCC1(C)c2cc(-c3cccc4sc5c(c34)C=CCC5)ccc2-c2c1cc1c3c2C=CCC3C(C)(C)c2cc(-c3cccc4sc5ccccc5c34)ccc2-1
InChIInChI=1S/C52H40S2/c1-51(2)39-17-9-16-37-47-34-25-23-30(32-15-11-21-46-50(32)36-13-6-8-19-44(36)54-46)27-41(34)52(3,4)42(47)28-38(48(37)39)33-24-22-29(26-40(33)51)31-14-10-20-45-49(31)35-12-5-7-18-43(35)53-45/h5-7,9-16,18,20-28,39H,8,17,19H2,1-4H3
InChIKeyIDCGRELIWCUAJE-UHFFFAOYSA-N
XLogP15.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.03
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene with MolForge

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Related Compounds

1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene
CID 70885653
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[1,2-dihydrofluoreno[4,3-b][1]benzofuran-7,9'-fluorene]-4'-amine
CID 144789817
1-[10-(11,11-dimethylbenzo[b]fluoren-2-yl)anthracen-9-yl]dibenzothiophene;bis(1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]dibenzothiophene);1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;1-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 165083193
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
2-[2-[3-dibenzothiophen-3-yl-5-(6,7-dihydrodibenzothiophen-1-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170367880
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
CID 171402182
3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
CID 144578826
11-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426022
N-(4-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[2-(8-phenyl-7,8-dihydronaphthalen-1-yl)phenyl]fluoren-4-amine
CID 170302329
8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
CID 142406124
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491

Frequently Asked Questions

What is the IUPAC name of 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene?
The IUPAC name of 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene (CID 163639611) is 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene.
What is the SMILES notation for 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene?
The canonical SMILES for 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene is CC1(C)c2cc(-c3cccc4sc5c(c34)C=CCC5)ccc2-c2c1cc1c3c2C=CCC3C(C)(C)c2cc(-c3cccc4sc5ccccc5c34)ccc2-1.
What is the InChIKey of 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene?
The InChIKey is IDCGRELIWCUAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40S2/c1-51(2)39-17-9-16-37-47-34-25-23-30(32-15-11-21-46-50(32)36-13-6-8-19-44(36)54-46)27-41(34)52(3,4)42(47)28-38(48(37)39)33-24-22-29(26-40(33)51)31-14-10-20-45-49(31)35-12-5-7-18-43(35)53-45/h5-7,9-16,18,20-28,39H,8,17,19H2,1-4H3.
What are the key properties of 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene?
1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene has a molecular weight of 729.03 g/mol, XLogP of 15.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene is sourced from PubChem (CID 163639611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).