6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

C52H32S3 — CID 164729603

IUPAC6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc5cc6sc7cc8cc(-c9ccc(-c%10ccc(-c%11ccccc%11)cc%10)cc9)sc8cc7c6cc5s4)cc3)cc2)cc1
InChIInChI=1S/C52H32S3/c1-3-7-33(8-4-1)35-11-15-37(16-12-35)39-19-23-41(24-20-39)47-27-43-29-51-45(31-49(43)53-47)46-32-50-44(30-52(46)55-51)28-48(54-50)42-25-21-40(22-26-42)38-17-13-36(14-18-38)34-9-5-2-6-10-34/h1-32H
InChIKeyAFMDUEGEAQHGOH-UHFFFAOYSA-N
MW753.03 g/mol
LogP16.49
Rot. Bonds6

About 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (PubChem CID 164729603) has the molecular formula C52H32S3 and a molecular weight of 753.03 g/mol. Its IUPAC name is 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.

Molecular Properties

Compound Name6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
PubChem CID164729603
Molecular FormulaC52H32S3
Molecular Weight753.03 g/mol
Exact Mass752.17
IUPAC Name6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc5cc6sc7cc8cc(-c9ccc(-c%10ccc(-c%11ccccc%11)cc%10)cc9)sc8cc7c6cc5s4)cc3)cc2)cc1
InChIInChI=1S/C52H32S3/c1-3-7-33(8-4-1)35-11-15-37(16-12-35)39-19-23-41(24-20-39)47-27-43-29-51-45(31-49(43)53-47)46-32-50-44(30-52(46)55-51)28-48(54-50)42-25-21-40(22-26-42)38-17-13-36(14-18-38)34-9-5-2-6-10-34/h1-32H
InChIKeyAFMDUEGEAQHGOH-UHFFFAOYSA-N
XLogP16.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.03
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene with MolForge

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Related Compounds

6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
5-phenyl-12-(5-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 118593179
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-phenyl-7-(2-phenyl-[1]benzothiolo[5,6-b][1]benzothiol-7-yl)-[1]benzothiolo[5,6-b][1]benzothiole;2-phenyl-7-(2-phenyl-[1]benzothiolo[6,5-b][1]benzothiol-7-yl)-[1]benzothiolo[6,5-b][1]benzothiole;3-phenyl-8-(3-phenylnaphtho[3,2-b][1]benzothiol-8-yl)naphtho[2,3-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[1,2-b][1]benzothiol-9-yl)naphtho[1,2-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[2,3-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole;8-phenyl-3-(8-phenylnaphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiole;12-phenyl-5-(12-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 158816059
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
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
7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
CID 170275022
N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164744811
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656

Frequently Asked Questions

What is the IUPAC name of 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The IUPAC name of 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (CID 164729603) is 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.
What is the SMILES notation for 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The canonical SMILES for 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is c1ccc(-c2ccc(-c3ccc(-c4cc5cc6sc7cc8cc(-c9ccc(-c%10ccc(-c%11ccccc%11)cc%10)cc9)sc8cc7c6cc5s4)cc3)cc2)cc1.
What is the InChIKey of 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The InChIKey is AFMDUEGEAQHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32S3/c1-3-7-33(8-4-1)35-11-15-37(16-12-35)39-19-23-41(24-20-39)47-27-43-29-51-45(31-49(43)53-47)46-32-50-44(30-52(46)55-51)28-48(54-50)42-25-21-40(22-26-42)38-17-13-36(14-18-38)34-9-5-2-6-10-34/h1-32H.
What are the key properties of 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene has a molecular weight of 753.03 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is sourced from PubChem (CID 164729603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).