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

C113H129Br2N3O6S4 — CID 162022319

IUPAC2-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
SMILESCCCCC(CC)CCc1c2cc(Br)sc2c(CCC(CC)CCCC)c2cc(Br)sc12.CCCCC(CC)CCc1c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc12.c1ccc2c(Nc3ccc(C4OCCO4)cc3)cccc2c1
InChIInChI=1S/C66H72N2O4S2.C28H40Br2S2.C19H17NO2/c1-5-9-17-45(7-3)27-37-55-57-43-61(67(59-25-15-21-47-19-11-13-23-53(47)59)51-33-29-49(30-34-51)65-69-39-40-70-65)74-64(57)56(38-28-46(8-4)18-10-6-2)58-44-62(73-63(55)58)68(60-26-16-22-48-20-12-14-24-54(48)60)52-35-31-50(32-36-52)66-71-41-42-72-66;1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-2-6-17-14(4-1)5-3-7-18(17)20-16-10-8-15(9-11-16)19-21-12-13-22-19/h11-16,19-26,29-36,43-46,65-66H,5-10,17-18,27-28,37-42H2,1-4H3;17-20H,5-16H2,1-4H3;1-11,19-20H,12-13H2
InChIKeyYUXFAZZOGUZMGZ-UHFFFAOYSA-N
MW1913.37 g/mol
LogP36.32
Rot. Bonds39

About 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

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 (PubChem CID 162022319) has the molecular formula C113H129Br2N3O6S4 and a molecular weight of 1913.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162022319
Molecular FormulaC113H129Br2N3O6S4
Molecular Weight1913.37 g/mol
Exact Mass1909.71
IUPAC Name2-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
SMILESCCCCC(CC)CCc1c2cc(Br)sc2c(CCC(CC)CCCC)c2cc(Br)sc12.CCCCC(CC)CCc1c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc12.c1ccc2c(Nc3ccc(C4OCCO4)cc3)cccc2c1
InChIInChI=1S/C66H72N2O4S2.C28H40Br2S2.C19H17NO2/c1-5-9-17-45(7-3)27-37-55-57-43-61(67(59-25-15-21-47-19-11-13-23-53(47)59)51-33-29-49(30-34-51)65-69-39-40-70-65)74-64(57)56(38-28-46(8-4)18-10-6-2)58-44-62(73-63(55)58)68(60-26-16-22-48-20-12-14-24-54(48)60)52-35-31-50(32-36-52)66-71-41-42-72-66;1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-2-6-17-14(4-1)5-3-7-18(17)20-16-10-8-15(9-11-16)19-21-12-13-22-19/h11-16,19-26,29-36,43-46,65-66H,5-10,17-18,27-28,37-42H2,1-4H3;17-20H,5-16H2,1-4H3;1-11,19-20H,12-13H2
InChIKeyYUXFAZZOGUZMGZ-UHFFFAOYSA-N
XLogP36.32
TPSA73.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.37
LogP ≤ 536.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
1-N,4-N-dinaphthalen-1-yl-4-N-phenylbenzene-1,4-diamine
CID 66883350
1-N-naphthalen-1-yl-4-N,4-N-bis[4-(naphthalen-1-ylamino)phenyl]benzene-1,4-diamine
CID 142741242
2-(3-ethylheptyl)-5-naphthalen-1-ylthiophene
CID 175286693
2,7-dibromo-9H-fluorene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenyl-9H-fluorene-2,7-diamine;N-phenylnaphthalen-1-amine
CID 159097880
1,3-bis(3-bromophenyl)benzene;N-[3-[3-(3-bromophenyl)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine
CID 159827685
N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine
CID 59987803
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
4-(4-bromophenyl)-N,N-diphenylaniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;N-[4-[4-(naphthalen-1-ylamino)phenyl]phenyl]naphthalen-1-amine;4-[4-[4-(5-phenylthiophen-2-yl)anilino]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-amine;4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 159851043
6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine
CID 159839238
5-N,16-N-dinaphthalen-1-yl-5-N-(4-phenylphenyl)-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,10,12,14,16-octaene-5,16-diamine
CID 166986890
N-hexan-2-ylnaphthalen-1-amine
CID 43757471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)CCc1c2cc(Br)sc2c(CCC(CC)CCCC)c2cc(Br)sc12.CCCCC(CC)CCc1c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc2c(CCC(CC)CCCC)c2cc(N(c3ccc(C4OCCO4)cc3)c3cccc4ccccc34)sc12.c1ccc2c(Nc3ccc(C4OCCO4)cc3)cccc2c1.
What is the InChIKey of 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?
The InChIKey is YUXFAZZOGUZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72N2O4S2.C28H40Br2S2.C19H17NO2/c1-5-9-17-45(7-3)27-37-55-57-43-61(67(59-25-15-21-47-19-11-13-23-53(47)59)51-33-29-49(30-34-51)65-69-39-40-70-65)74-64(57)56(38-28-46(8-4)18-10-6-2)58-44-62(73-63(55)58)68(60-26-16-22-48-20-12-14-24-54(48)60)52-35-31-50(32-36-52)66-71-41-42-72-66;1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-2-6-17-14(4-1)5-3-7-18(17)20-16-10-8-15(9-11-16)19-21-12-13-22-19/h11-16,19-26,29-36,43-46,65-66H,5-10,17-18,27-28,37-42H2,1-4H3;17-20H,5-16H2,1-4H3;1-11,19-20H,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 1913.37 g/mol, XLogP of 36.32, 39 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162022319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).