5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran

C54H32O2S2 — CID 138646490

IUPAC5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
SMILESc1ccc(-c2ccc3oc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9cc%10cc(-c%11ccccc%11)ccc%10o9)cc8)cc7sc65)cc4)cc3c2)cc1
InChIInChI=1S/C54H32O2S2/c1-3-7-33(8-4-1)39-21-25-47-43(27-39)29-49(55-47)37-15-11-35(12-16-37)41-19-23-45-51(31-41)57-54-46-24-20-42(32-52(46)58-53(45)54)36-13-17-38(18-14-36)50-30-44-28-40(22-26-48(44)56-50)34-9-5-2-6-10-34/h1-32H
InChIKeyDWKNTZKZJHXCHP-UHFFFAOYSA-N
MW776.98 g/mol
LogP16.76
Rot. Bonds6

About 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran

5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran (PubChem CID 138646490) has the molecular formula C54H32O2S2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran.

Molecular Properties

Compound Name5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
PubChem CID138646490
Molecular FormulaC54H32O2S2
Molecular Weight776.98 g/mol
Exact Mass776.18
IUPAC Name5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
SMILESc1ccc(-c2ccc3oc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9cc%10cc(-c%11ccccc%11)ccc%10o9)cc8)cc7sc65)cc4)cc3c2)cc1
InChIInChI=1S/C54H32O2S2/c1-3-7-33(8-4-1)39-21-25-47-43(27-39)29-49(55-47)37-15-11-35(12-16-37)41-19-23-45-51(31-41)57-54-46-24-20-42(32-52(46)58-53(45)54)36-13-17-38(18-14-36)50-30-44-28-40(22-26-48(44)56-50)34-9-5-2-6-10-34/h1-32H
InChIKeyDWKNTZKZJHXCHP-UHFFFAOYSA-N
XLogP16.76
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran with MolForge

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Related Compounds

2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
CID 138646488
2-[4-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-6-yl)phenyl]phenyl]-1-benzofuran
CID 163877703
2-[4-(1-benzofuran-2-yl)phenyl]-4-dibenzothiophen-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 146183170
2-(4-methoxyphenyl)-5-phenyl-1-benzofuran
CID 66549379
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene
CID 130190512
7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
CID 167099939
2-(4-phenylphenyl)-1-benzofuran-5-carbonitrile
CID 135058554
6,18-diphenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242841
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
2,7-bis(6-phenyl-1-benzothiophen-2-yl)-[1]benzofuro[6,5-f][1]benzofuran
CID 167099909

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran?
The IUPAC name of 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran (CID 138646490) is 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran.
What is the SMILES notation for 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran?
The canonical SMILES for 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran is c1ccc(-c2ccc3oc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9cc%10cc(-c%11ccccc%11)ccc%10o9)cc8)cc7sc65)cc4)cc3c2)cc1.
What is the InChIKey of 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran?
The InChIKey is DWKNTZKZJHXCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O2S2/c1-3-7-33(8-4-1)39-21-25-47-43(27-39)29-49(55-47)37-15-11-35(12-16-37)41-19-23-45-51(31-41)57-54-46-24-20-42(32-52(46)58-53(45)54)36-13-17-38(18-14-36)50-30-44-28-40(22-26-48(44)56-50)34-9-5-2-6-10-34/h1-32H.
What are the key properties of 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran?
5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran has a molecular weight of 776.98 g/mol, XLogP of 16.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran is sourced from PubChem (CID 138646490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).