2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene

C74H42S4 — CID 89132816

IUPAC2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
SMILESC1=Cc2c(sc3ccc(-c4ccc5c6ccc(-c7ccc8sc9ccccc9c8c7)cc6c6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c5c4)cc23)CC1
InChIInChI=1S/C74H42S4/c1-5-13-65-53(9-1)57-33-45(21-29-69(57)75-65)41-17-25-49-50-26-18-43(47-23-31-71-59(35-47)55-11-3-7-15-67(55)77-71)39-63(50)74-64-40-44(48-24-32-72-60(36-48)56-12-4-8-16-68(56)78-72)20-28-52(64)51-27-19-42(38-62(51)73(74)61(49)37-41)46-22-30-70-58(34-46)54-10-2-6-14-66(54)76-70/h1-7,9-15,17-40H,8,16H2
InChIKeyTUHPHNFMQJHLHN-UHFFFAOYSA-N
MW1059.42 g/mol
LogP23.40
Rot. Bonds4

About 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene

2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene (PubChem CID 89132816) has the molecular formula C74H42S4 and a molecular weight of 1059.42 g/mol. Its IUPAC name is 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
PubChem CID89132816
Molecular FormulaC74H42S4
Molecular Weight1059.42 g/mol
Exact Mass1058.22
IUPAC Name2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
SMILESC1=Cc2c(sc3ccc(-c4ccc5c6ccc(-c7ccc8sc9ccccc9c8c7)cc6c6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c5c4)cc23)CC1
InChIInChI=1S/C74H42S4/c1-5-13-65-53(9-1)57-33-45(21-29-69(57)75-65)41-17-25-49-50-26-18-43(47-23-31-71-59(35-47)55-11-3-7-15-67(55)77-71)39-63(50)74-64-40-44(48-24-32-72-60(36-48)56-12-4-8-16-68(56)78-72)20-28-52(64)51-27-19-42(38-62(51)73(74)61(49)37-41)46-22-30-70-58(34-46)54-10-2-6-14-66(54)76-70/h1-7,9-15,17-40H,8,16H2
InChIKeyTUHPHNFMQJHLHN-UHFFFAOYSA-N
XLogP23.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.42
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene with MolForge

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Related Compounds

3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
CID 89016439
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88905839
6-dibenzothiophen-2-yl-9-methyl-1,2-dihydrocarbazole
CID 144578730
3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[2-[3-dibenzothiophen-3-yl-5-(6,7-dihydrodibenzothiophen-1-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170367880
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909

Frequently Asked Questions

What is the IUPAC name of 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene?
The IUPAC name of 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene (CID 89132816) is 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene.
What is the SMILES notation for 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene?
The canonical SMILES for 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene is C1=Cc2c(sc3ccc(-c4ccc5c6ccc(-c7ccc8sc9ccccc9c8c7)cc6c6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c5c4)cc23)CC1.
What is the InChIKey of 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene?
The InChIKey is TUHPHNFMQJHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42S4/c1-5-13-65-53(9-1)57-33-45(21-29-69(57)75-65)41-17-25-49-50-26-18-43(47-23-31-71-59(35-47)55-11-3-7-15-67(55)77-71)39-63(50)74-64-40-44(48-24-32-72-60(36-48)56-12-4-8-16-68(56)78-72)20-28-52(64)51-27-19-42(38-62(51)73(74)61(49)37-41)46-22-30-70-58(34-46)54-10-2-6-14-66(54)76-70/h1-7,9-15,17-40H,8,16H2.
What are the key properties of 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene?
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene has a molecular weight of 1059.42 g/mol, XLogP of 23.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene is sourced from PubChem (CID 89132816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).