sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

C161H128NNaS6-2 — CID 158585700

IUPACsodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(CCCCCCCC)cc7)cc6)cc5sc43)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[Na+].[c-]1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C54H56S2.C50H32NS2.C45H30S2.2C6H5.Na/c1-3-5-7-9-11-13-15-39-17-21-41(22-18-39)43-25-29-45(30-26-43)47-33-35-49-51(37-47)55-54-50-36-34-48(38-52(50)56-53(49)54)46-31-27-44(28-32-46)42-23-19-40(20-24-42)16-14-12-10-8-6-4-2;1-4-10-34(11-5-1)35-16-20-38(21-17-35)40-26-30-45-47(32-40)52-50-46-31-27-41(33-48(46)53-49(45)50)39-22-18-36(19-23-39)37-24-28-44(29-25-37)51(42-12-6-2-7-13-42)43-14-8-3-9-15-43;1-29-7-9-31(10-8-29)33-15-19-36(20-16-33)38-23-25-40-42(27-38)46-45-41-26-24-39(28-43(41)47-44(40)45)37-21-17-35(18-22-37)34-13-11-32(12-14-34)30-5-3-2-4-6-30;2*1-2-4-6-5-3-1;/h17-38H,3-16H2,1-2H3;2-33H;2-28H,1H3;2*1-5H;/q;-1;;2*-1;+1
InChIKeyNCTNPRPXJLGZSI-UHFFFAOYSA-N
MW2292.19 g/mol
LogP46.84
Rot. Bonds30

About sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 158585700) has the molecular formula C161H128NNaS6-2 and a molecular weight of 2292.19 g/mol. Its IUPAC name is sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Namesodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID158585700
Molecular FormulaC161H128NNaS6-2
Molecular Weight2292.19 g/mol
Exact Mass2289.83
IUPAC Namesodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(CCCCCCCC)cc7)cc6)cc5sc43)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[Na+].[c-]1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C54H56S2.C50H32NS2.C45H30S2.2C6H5.Na/c1-3-5-7-9-11-13-15-39-17-21-41(22-18-39)43-25-29-45(30-26-43)47-33-35-49-51(37-47)55-54-50-36-34-48(38-52(50)56-53(49)54)46-31-27-44(28-32-46)42-23-19-40(20-24-42)16-14-12-10-8-6-4-2;1-4-10-34(11-5-1)35-16-20-38(21-17-35)40-26-30-45-47(32-40)52-50-46-31-27-41(33-48(46)53-49(45)50)39-22-18-36(19-23-39)37-24-28-44(29-25-37)51(42-12-6-2-7-13-42)43-14-8-3-9-15-43;1-29-7-9-31(10-8-29)33-15-19-36(20-16-33)38-23-25-40-42(27-38)46-45-41-26-24-39(28-43(41)47-44(40)45)37-21-17-35(18-22-37)34-13-11-32(12-14-34)30-5-3-2-4-6-30;2*1-2-4-6-5-3-1;/h17-38H,3-16H2,1-2H3;2-33H;2-28H,1H3;2*1-5H;/q;-1;;2*-1;+1
InChIKeyNCTNPRPXJLGZSI-UHFFFAOYSA-N
XLogP46.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002292.19
LogP ≤ 546.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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Related Compounds

7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
3-(4-hexylphenyl)-N-methyl-N-(4-methylphenyl)aniline
CID 163613245
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
bromozinc(1+);1-heptyl-4-phenylbenzene
CID 146001623
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445

Frequently Asked Questions

What is the IUPAC name of sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 158585700) is sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(CCCCCCCC)cc7)cc6)cc5sc43)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[Na+].[c-]1ccc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5sc43)cc2)cc1.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is NCTNPRPXJLGZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56S2.C50H32NS2.C45H30S2.2C6H5.Na/c1-3-5-7-9-11-13-15-39-17-21-41(22-18-39)43-25-29-45(30-26-43)47-33-35-49-51(37-47)55-54-50-36-34-48(38-52(50)56-53(49)54)46-31-27-44(28-32-46)42-23-19-40(20-24-42)16-14-12-10-8-6-4-2;1-4-10-34(11-5-1)35-16-20-38(21-17-35)40-26-30-45-47(32-40)52-50-46-31-27-41(33-48(46)53-49(45)50)39-22-18-36(19-23-39)37-24-28-44(29-25-37)51(42-12-6-2-7-13-42)43-14-8-3-9-15-43;1-29-7-9-31(10-8-29)33-15-19-36(20-16-33)38-23-25-40-42(27-38)46-45-41-26-24-39(28-43(41)47-44(40)45)37-21-17-35(18-22-37)34-13-11-32(12-14-34)30-5-3-2-4-6-30;2*1-2-4-6-5-3-1;/h17-38H,3-16H2,1-2H3;2-33H;2-28H,1H3;2*1-5H;/q;-1;;2*-1;+1.
What are the key properties of sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 2292.19 g/mol, XLogP of 46.84, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 158585700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).