3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine

C69H47N3S3 — CID 167295274

IUPAC3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
SMILESC=Cc1sc2cc(N(c3ccc4c(c3)sc3cc(N(c5ccccc5)c5ccc6c(c5)sc5cc(N(c7ccccc7)c7cccc8ccccc78)ccc56)ccc34)c3cccc4ccccc34)ccc2c1/C=C\C
InChIInChI=1S/C69H47N3S3/c1-3-17-56-57-37-33-52(43-65(57)73-64(56)4-2)72(63-29-16-21-46-19-12-14-27-55(46)63)53-34-39-61-59-36-31-50(41-67(59)75-69(61)44-53)70(47-22-7-5-8-23-47)49-30-35-58-60-38-32-51(42-68(60)74-66(58)40-49)71(48-24-9-6-10-25-48)62-28-15-20-45-18-11-13-26-54(45)62/h3-44H,2H2,1H3/b17-3-
InChIKeyMKXHUYGMFWICGN-YPEHOIGNSA-N
MW1014.36 g/mol
LogP22.03
Rot. Bonds11

About 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine

3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine (PubChem CID 167295274) has the molecular formula C69H47N3S3 and a molecular weight of 1014.36 g/mol. Its IUPAC name is 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
PubChem CID167295274
Molecular FormulaC69H47N3S3
Molecular Weight1014.36 g/mol
Exact Mass1013.29
IUPAC Name3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
SMILESC=Cc1sc2cc(N(c3ccc4c(c3)sc3cc(N(c5ccccc5)c5ccc6c(c5)sc5cc(N(c7ccccc7)c7cccc8ccccc78)ccc56)ccc34)c3cccc4ccccc34)ccc2c1/C=C\C
InChIInChI=1S/C69H47N3S3/c1-3-17-56-57-37-33-52(43-65(57)73-64(56)4-2)72(63-29-16-21-46-19-12-14-27-55(46)63)53-34-39-61-59-36-31-50(41-67(59)75-69(61)44-53)70(47-22-7-5-8-23-47)49-30-35-58-60-38-32-51(42-68(60)74-66(58)40-49)71(48-24-9-6-10-25-48)62-28-15-20-45-18-11-13-26-54(45)62/h3-44H,2H2,1H3/b17-3-
InChIKeyMKXHUYGMFWICGN-YPEHOIGNSA-N
XLogP22.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.36
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine with MolForge

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Related Compounds

7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 144660507
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine
CID 142481355
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
(Z)-but-2-ene;1-N-(8-dibenzofuran-2-yldibenzothiophen-2-yl)-1-N-methyl-3-N,3-N-diphenylbenzene-1,3-diamine;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145430425
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-[3-[3-[3-(N-[3-methyl-2-[(Z)-prop-1-enyl]phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 145442192
7-chloro-N-naphthalen-1-yl-N-phenyldibenzothiophen-2-amine
CID 155773213
N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 144660694
N,7-diphenyl-N-(3-triphenylsilylphenyl)dibenzothiophen-3-amine;N-naphthalen-1-yl-7-phenyl-N-(3-triphenylsilylphenyl)dibenzothiophen-3-amine;7-phenyl-N-(3-phenylphenyl)-N-(3-triphenylsilylphenyl)dibenzothiophen-3-amine;7-phenyl-N-(4-phenylphenyl)-N-(3-triphenylsilylphenyl)dibenzothiophen-3-amine
CID 163784343

Frequently Asked Questions

What is the IUPAC name of 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine (CID 167295274) is 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine is C=Cc1sc2cc(N(c3ccc4c(c3)sc3cc(N(c5ccccc5)c5ccc6c(c5)sc5cc(N(c7ccccc7)c7cccc8ccccc78)ccc56)ccc34)c3cccc4ccccc34)ccc2c1/C=C\C.
What is the InChIKey of 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The InChIKey is MKXHUYGMFWICGN-YPEHOIGNSA-N. The full InChI is InChI=1S/C69H47N3S3/c1-3-17-56-57-37-33-52(43-65(57)73-64(56)4-2)72(63-29-16-21-46-19-12-14-27-55(46)63)53-34-39-61-59-36-31-50(41-67(59)75-69(61)44-53)70(47-22-7-5-8-23-47)49-30-35-58-60-38-32-51(42-68(60)74-66(58)40-49)71(48-24-9-6-10-25-48)62-28-15-20-45-18-11-13-26-54(45)62/h3-44H,2H2,1H3/b17-3-.
What are the key properties of 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine has a molecular weight of 1014.36 g/mol, XLogP of 22.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 167295274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).