2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene

C160H88S7 — CID 158188631

IUPAC2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)sc4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc45)c4ccc(c1)c2c34.c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c5ccc2c3c45)cc1.c1ccc2c(c1)sc1cc(-c3cc(-c4ccc5sc6ccccc6c5c4)c4ccc5c(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c6ccc3c4c65)ccc12
InChIInChI=1S/C64H34S4.C52H30S2.C44H24S/c1-5-13-55-39(9-1)43-21-17-38(32-62(43)68-55)51-34-50(37-20-28-61-54(31-37)42-12-4-8-16-58(42)67-61)46-23-22-44-48(35-18-26-59-52(29-35)40-10-2-6-14-56(40)65-59)33-49(45-24-25-47(51)64(46)63(44)45)36-19-27-60-53(30-36)41-11-3-7-15-57(41)66-60;1-3-11-31(12-4-1)41-29-43(33-19-25-49-45(27-33)35-15-7-9-17-47(35)53-49)39-24-22-38-42(32-13-5-2-6-14-32)30-44(40-23-21-37(41)51(39)52(38)40)34-20-26-50-46(28-34)36-16-8-10-18-48(36)54-50;1-3-25-7-9-29-11-17-33(37-21-13-27(5-1)41(25)43(29)37)31-15-19-35-36-20-16-32(24-40(36)45-39(35)23-31)34-18-12-30-10-8-26-4-2-6-28-14-22-38(34)44(30)42(26)28/h1-34H;1-30H;1-24H
InChIKeyFZLSAIAJLWCLBK-UHFFFAOYSA-N
MW2234.93 g/mol
LogP49.89
Rot. Bonds10

About 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene

2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene (PubChem CID 158188631) has the molecular formula C160H88S7 and a molecular weight of 2234.93 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
PubChem CID158188631
Molecular FormulaC160H88S7
Molecular Weight2234.93 g/mol
Exact Mass2232.49
IUPAC Name2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)sc4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc45)c4ccc(c1)c2c34.c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c5ccc2c3c45)cc1.c1ccc2c(c1)sc1cc(-c3cc(-c4ccc5sc6ccccc6c5c4)c4ccc5c(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c6ccc3c4c65)ccc12
InChIInChI=1S/C64H34S4.C52H30S2.C44H24S/c1-5-13-55-39(9-1)43-21-17-38(32-62(43)68-55)51-34-50(37-20-28-61-54(31-37)42-12-4-8-16-58(42)67-61)46-23-22-44-48(35-18-26-59-52(29-35)40-10-2-6-14-56(40)65-59)33-49(45-24-25-47(51)64(46)63(44)45)36-19-27-60-53(30-36)41-11-3-7-15-57(41)66-60;1-3-11-31(12-4-1)41-29-43(33-19-25-49-45(27-33)35-15-7-9-17-47(35)53-49)39-24-22-38-42(32-13-5-2-6-14-32)30-44(40-23-21-37(41)51(39)52(38)40)34-20-26-50-46(28-34)36-16-8-10-18-48(36)54-50;1-3-25-7-9-29-11-17-33(37-21-13-27(5-1)41(25)43(29)37)31-15-19-35-36-20-16-32(24-40(36)45-39(35)23-31)34-18-12-30-10-8-26-4-2-6-28-14-22-38(34)44(30)42(26)28/h1-34H;1-30H;1-24H
InChIKeyFZLSAIAJLWCLBK-UHFFFAOYSA-N
XLogP49.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002234.93
LogP ≤ 549.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene with MolForge

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Related Compounds

2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
3-pyren-1-yldibenzothiophene
CID 139479782
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
3-naphthalen-1-yl-7-pyren-1-yldibenzothiophene;3-naphthalen-2-yl-7-pyren-1-yldibenzothiophene;3-(2-phenylphenyl)-7-pyren-1-yldibenzothiophene;3-phenyl-7-(6-phenylpyren-1-yl)dibenzothiophene;3-phenyl-7-[4-(6-phenylpyren-1-yl)phenyl]dibenzothiophene;3-phenyl-7-(4-pyren-1-ylphenyl)dibenzothiophene
CID 158302671
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
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
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
3-[5-(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;3-[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)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene?
The IUPAC name of 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene (CID 158188631) is 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene.
What is the SMILES notation for 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene?
The canonical SMILES for 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene is c1cc2ccc3ccc(-c4ccc5c(c4)sc4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc45)c4ccc(c1)c2c34.c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c5ccc2c3c45)cc1.c1ccc2c(c1)sc1cc(-c3cc(-c4ccc5sc6ccccc6c5c4)c4ccc5c(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c6ccc3c4c65)ccc12.
What is the InChIKey of 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene?
The InChIKey is FZLSAIAJLWCLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34S4.C52H30S2.C44H24S/c1-5-13-55-39(9-1)43-21-17-38(32-62(43)68-55)51-34-50(37-20-28-61-54(31-37)42-12-4-8-16-58(42)67-61)46-23-22-44-48(35-18-26-59-52(29-35)40-10-2-6-14-56(40)65-59)33-49(45-24-25-47(51)64(46)63(44)45)36-19-27-60-53(30-36)41-11-3-7-15-57(41)66-60;1-3-11-31(12-4-1)41-29-43(33-19-25-49-45(27-33)35-15-7-9-17-47(35)53-49)39-24-22-38-42(32-13-5-2-6-14-32)30-44(40-23-21-37(41)51(39)52(38)40)34-20-26-50-46(28-34)36-16-8-10-18-48(36)54-50;1-3-25-7-9-29-11-17-33(37-21-13-27(5-1)41(25)43(29)37)31-15-19-35-36-20-16-32(24-40(36)45-39(35)23-31)34-18-12-30-10-8-26-4-2-6-28-14-22-38(34)44(30)42(26)28/h1-34H;1-30H;1-24H.
What are the key properties of 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene?
2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene has a molecular weight of 2234.93 g/mol, XLogP of 49.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene is sourced from PubChem (CID 158188631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).