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

C54H32O2S2 — CID 167099939

IUPAC7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
SMILESc1ccc(-c2cc3cc(-c4ccc(-c5cc6cc7cc8oc(-c9ccc(-c%10ccc%11cc(-c%12ccccc%12)sc%11c%10)cc9)cc8cc7cc6o5)cc4)ccc3s2)cc1
InChIInChI=1S/C54H32O2S2/c1-3-7-37(8-4-1)52-31-41-20-19-40(30-54(41)58-52)34-13-17-36(18-14-34)48-29-45-25-43-26-49-44(24-42(43)27-50(45)56-48)28-47(55-49)35-15-11-33(12-16-35)39-21-22-51-46(23-39)32-53(57-51)38-9-5-2-6-10-38/h1-32H
InChIKeyBQXYRTNXQVFFKH-UHFFFAOYSA-N
MW776.98 g/mol
LogP16.76
Rot. Bonds6

About 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

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 (PubChem CID 167099939) has the molecular formula C54H32O2S2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
PubChem CID167099939
Molecular FormulaC54H32O2S2
Molecular Weight776.98 g/mol
Exact Mass776.18
IUPAC Name7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
SMILESc1ccc(-c2cc3cc(-c4ccc(-c5cc6cc7cc8oc(-c9ccc(-c%10ccc%11cc(-c%12ccccc%12)sc%11c%10)cc9)cc8cc7cc6o5)cc4)ccc3s2)cc1
InChIInChI=1S/C54H32O2S2/c1-3-7-37(8-4-1)52-31-41-20-19-40(30-54(41)58-52)34-13-17-36(18-14-34)48-29-45-25-43-26-49-44(24-42(43)27-50(45)56-48)28-47(55-49)35-15-11-33(12-16-35)39-21-22-51-46(23-39)32-53(57-51)38-9-5-2-6-10-38/h1-32H
InChIKeyBQXYRTNXQVFFKH-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 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 with MolForge

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Related Compounds

2,7-bis(6-phenyl-1-benzothiophen-2-yl)-[1]benzofuro[6,5-f][1]benzofuran
CID 167099909
2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314051
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-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-undecaene
CID 167364033
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
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-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-undecaene
CID 167363996
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-4-(2-naphthalen-2-yl-1,3-benzoxazol-6-yl)aniline
CID 170716754
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 161293731
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3cc(-c4ccc(-c5cc6cc7cc8oc(-c9ccc(-c%10ccc%11cc(-c%12ccccc%12)sc%11c%10)cc9)cc8cc7cc6o5)cc4)ccc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is BQXYRTNXQVFFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O2S2/c1-3-7-37(8-4-1)52-31-41-20-19-40(30-54(41)58-52)34-13-17-36(18-14-34)48-29-45-25-43-26-49-44(24-42(43)27-50(45)56-48)28-47(55-49)35-15-11-33(12-16-35)39-21-22-51-46(23-39)32-53(57-51)38-9-5-2-6-10-38/h1-32H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 167099939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).