2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde

C126H132N4O2S4 — CID 161034905

IUPAC2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde
SMILESC=Cc1ccc(N(c2cc3c(CCC(CC)CCCC)c4sc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c(CCC(CC)CCCC)c3s2)c2cccc3ccccc23)cc1.CCCCC(CC)CCc1c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc12
InChIInChI=1S/C64H68N2S2.C62H64N2O2S2/c1-7-13-21-45(9-3)35-41-55-57-43-61(65(51-37-31-47(11-5)32-38-51)59-29-19-25-49-23-15-17-27-53(49)59)68-64(57)56(42-36-46(10-4)22-14-8-2)58-44-62(67-63(55)58)66(52-39-33-48(12-6)34-40-52)60-30-20-26-50-24-16-18-28-54(50)60;1-5-9-17-43(7-3)31-37-53-55-39-59(63(49-33-27-45(41-65)28-34-49)57-25-15-21-47-19-11-13-23-51(47)57)68-62(55)54(38-32-44(8-4)18-10-6-2)56-40-60(67-61(53)56)64(50-35-29-46(42-66)30-36-50)58-26-16-22-48-20-12-14-24-52(48)58/h11-12,15-20,23-34,37-40,43-46H,5-10,13-14,21-22,35-36,41-42H2,1-4H3;11-16,19-30,33-36,39-44H,5-10,17-18,31-32,37-38H2,1-4H3
InChIKeyUACXRNJMIGYONW-UHFFFAOYSA-N
MW1862.74 g/mol
LogP40.23
Rot. Bonds44

About 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde

2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde (PubChem CID 161034905) has the molecular formula C126H132N4O2S4 and a molecular weight of 1862.74 g/mol. Its IUPAC name is 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde.

Molecular Properties

Compound Name2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde
PubChem CID161034905
Molecular FormulaC126H132N4O2S4
Molecular Weight1862.74 g/mol
Exact Mass1860.92
IUPAC Name2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde
SMILESC=Cc1ccc(N(c2cc3c(CCC(CC)CCCC)c4sc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c(CCC(CC)CCCC)c3s2)c2cccc3ccccc23)cc1.CCCCC(CC)CCc1c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc12
InChIInChI=1S/C64H68N2S2.C62H64N2O2S2/c1-7-13-21-45(9-3)35-41-55-57-43-61(65(51-37-31-47(11-5)32-38-51)59-29-19-25-49-23-15-17-27-53(49)59)68-64(57)56(42-36-46(10-4)22-14-8-2)58-44-62(67-63(55)58)66(52-39-33-48(12-6)34-40-52)60-30-20-26-50-24-16-18-28-54(50)60;1-5-9-17-43(7-3)31-37-53-55-39-59(63(49-33-27-45(41-65)28-34-49)57-25-15-21-47-19-11-13-23-51(47)57)68-62(55)54(38-32-44(8-4)18-10-6-2)56-40-60(67-61(53)56)64(50-35-29-46(42-66)30-36-50)58-26-16-22-48-20-12-14-24-52(48)58/h11-12,15-20,23-34,37-40,43-46H,5-10,13-14,21-22,35-36,41-42H2,1-4H3;11-16,19-30,33-36,39-44H,5-10,17-18,31-32,37-38H2,1-4H3
InChIKeyUACXRNJMIGYONW-UHFFFAOYSA-N
XLogP40.23
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001862.74
LogP ≤ 540.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde with MolForge

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Related Compounds

2-N,6-N-bis[4-(1,3-dioxolan-2-yl)phenyl]-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;2,6-dibromo-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiole;N-[4-(1,3-dioxolan-2-yl)phenyl]naphthalen-1-amine
CID 162022319
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[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-tridecaen-4-amine
CID 144754323
4-(dibutylamino)benzaldehyde;N,N-dibutyl-4-ethenylaniline
CID 158914965
6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalene-2-carbaldehyde
CID 88907178
2-(3-ethylheptyl)-5-naphthalen-1-ylthiophene
CID 175286693
4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[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-tridecaene-4,17-diamine
CID 144946695
9-(2-ethylhexyl)-9H-fluorene-3,6-dicarbaldehyde
CID 101243551
4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 122365452
N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine
CID 59431032
4-N-(1-aminopentyl)-1-N-naphthalen-1-yl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 66900407
N-(4-ethenylphenyl)-17-[(4-ethenylphenyl)-naphthalen-1-ylmethyl]-N-naphthalen-1-ylhexacyclo[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-tridecaen-4-amine
CID 139545375

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde?
The IUPAC name of 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde (CID 161034905) is 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde.
What is the SMILES notation for 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde?
The canonical SMILES for 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde is C=Cc1ccc(N(c2cc3c(CCC(CC)CCCC)c4sc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c(CCC(CC)CCCC)c3s2)c2cccc3ccccc23)cc1.CCCCC(CC)CCc1c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C=O)cc3)c3cccc4ccccc34)sc12.
What is the InChIKey of 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde?
The InChIKey is UACXRNJMIGYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N2S2.C62H64N2O2S2/c1-7-13-21-45(9-3)35-41-55-57-43-61(65(51-37-31-47(11-5)32-38-51)59-29-19-25-49-23-15-17-27-53(49)59)68-64(57)56(42-36-46(10-4)22-14-8-2)58-44-62(67-63(55)58)66(52-39-33-48(12-6)34-40-52)60-30-20-26-50-24-16-18-28-54(50)60;1-5-9-17-43(7-3)31-37-53-55-39-59(63(49-33-27-45(41-65)28-34-49)57-25-15-21-47-19-11-13-23-51(47)57)68-62(55)54(38-32-44(8-4)18-10-6-2)56-40-60(67-61(53)56)64(50-35-29-46(42-66)30-36-50)58-26-16-22-48-20-12-14-24-52(48)58/h11-12,15-20,23-34,37-40,43-46H,5-10,13-14,21-22,35-36,41-42H2,1-4H3;11-16,19-30,33-36,39-44H,5-10,17-18,31-32,37-38H2,1-4H3.
What are the key properties of 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde?
2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde has a molecular weight of 1862.74 g/mol, XLogP of 40.23, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde is sourced from PubChem (CID 161034905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).