2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran

C92H50OS3 — CID 134420414

IUPAC2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5sc6c7ccc(-c8ccc9oc%10c(-c%11c%12ccccc%12c(-c%12ccc%13sc%14c%15ccccc%15c%15ccccc%15c%14c%13c%12)c%12ccccc%11%12)cccc%10c9c8)cc7c7ccccc7c6c5c4)c4ccccc34)cccc12
InChIInChI=1S/C92H50OS3/c1-4-23-59-55(19-1)56-20-3-14-33-70(56)91-87(59)77-49-53(41-45-81(77)95-91)83-61-25-6-10-29-65(61)85(66-30-11-7-26-62(66)83)73-36-17-34-69-76-48-52(40-44-79(76)93-89(69)73)51-39-43-72-75(47-51)57-21-2-5-24-60(57)88-78-50-54(42-46-82(78)96-92(72)88)84-63-27-8-12-31-67(63)86(68-32-13-9-28-64(68)84)74-37-18-35-71-58-22-15-16-38-80(58)94-90(71)74/h1-50H
InChIKeyMFGPSQGELVBZNJ-UHFFFAOYSA-N
MW1267.61 g/mol
LogP28.25
Rot. Bonds5

About 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran

2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran (PubChem CID 134420414) has the molecular formula C92H50OS3 and a molecular weight of 1267.61 g/mol. Its IUPAC name is 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
PubChem CID134420414
Molecular FormulaC92H50OS3
Molecular Weight1267.61 g/mol
Exact Mass1266.30
IUPAC Name2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5sc6c7ccc(-c8ccc9oc%10c(-c%11c%12ccccc%12c(-c%12ccc%13sc%14c%15ccccc%15c%15ccccc%15c%14c%13c%12)c%12ccccc%11%12)cccc%10c9c8)cc7c7ccccc7c6c5c4)c4ccccc34)cccc12
InChIInChI=1S/C92H50OS3/c1-4-23-59-55(19-1)56-20-3-14-33-70(56)91-87(59)77-49-53(41-45-81(77)95-91)83-61-25-6-10-29-65(61)85(66-30-11-7-26-62(66)83)73-36-17-34-69-76-48-52(40-44-79(76)93-89(69)73)51-39-43-72-75(47-51)57-21-2-5-24-60(57)88-78-50-54(42-46-82(78)96-92(72)88)84-63-27-8-12-31-67(63)86(68-32-13-9-28-64(68)84)74-37-18-35-71-58-22-15-16-38-80(58)94-90(71)74/h1-50H
InChIKeyMFGPSQGELVBZNJ-UHFFFAOYSA-N
XLogP28.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.61
LogP ≤ 528.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416
2,6-bis(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran;8-[10-[6-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 162050752
5-(10-dibenzothiophen-4-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314377
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314387
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
6-(10-dibenzothiophen-2-ylanthracen-9-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;6-(10-dibenzothiophen-4-ylanthracen-9-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;1-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]dibenzofuran;4-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]dibenzofuran
CID 163780185
17-(10-dibenzothiophen-3-ylanthracen-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 122426727
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314398
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610

Frequently Asked Questions

What is the IUPAC name of 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran (CID 134420414) is 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran is c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5sc6c7ccc(-c8ccc9oc%10c(-c%11c%12ccccc%12c(-c%12ccc%13sc%14c%15ccccc%15c%15ccccc%15c%14c%13c%12)c%12ccccc%11%12)cccc%10c9c8)cc7c7ccccc7c6c5c4)c4ccccc34)cccc12.
What is the InChIKey of 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is MFGPSQGELVBZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H50OS3/c1-4-23-59-55(19-1)56-20-3-14-33-70(56)91-87(59)77-49-53(41-45-81(77)95-91)83-61-25-6-10-29-65(61)85(66-30-11-7-26-62(66)83)73-36-17-34-69-76-48-52(40-44-79(76)93-89(69)73)51-39-43-72-75(47-51)57-21-2-5-24-60(57)88-78-50-54(42-46-82(78)96-92(72)88)84-63-27-8-12-31-67(63)86(68-32-13-9-28-64(68)84)74-37-18-35-71-58-22-15-16-38-80(58)94-90(71)74/h1-50H.
What are the key properties of 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran?
2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 1267.61 g/mol, XLogP of 28.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 134420414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).