6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine

C68H51N3S2 — CID 167295271

IUPAC6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine
SMILESC=Cc1cccc(N(c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)cccc23)c2ccc3c(c2)sc2cccc(N(c4ccccc4)c4ccccc4)c23)c1/C=C\C
InChIInChI=1S/C68H51N3S2/c1-5-21-52-45(6-2)22-18-32-60(52)71(51-37-40-56-65(44-51)72-63-35-20-33-61(66(56)63)69(46-23-10-7-11-24-46)47-25-12-8-13-26-47)50-36-39-54-55-30-19-34-62(67(55)73-64(54)43-50)70(48-27-14-9-15-28-48)49-38-41-59-57(42-49)53-29-16-17-31-58(53)68(59,3)4/h5-44H,2H2,1,3-4H3/b21-5-
InChIKeyBAQDYQRQTRJTAT-SQFVCTCFSA-N
MW974.31 g/mol
LogP20.81
Rot. Bonds11

About 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine

6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine (PubChem CID 167295271) has the molecular formula C68H51N3S2 and a molecular weight of 974.31 g/mol. Its IUPAC name is 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine.

Molecular Properties

Compound Name6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine
PubChem CID167295271
Molecular FormulaC68H51N3S2
Molecular Weight974.31 g/mol
Exact Mass973.35
IUPAC Name6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine
SMILESC=Cc1cccc(N(c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)cccc23)c2ccc3c(c2)sc2cccc(N(c4ccccc4)c4ccccc4)c23)c1/C=C\C
InChIInChI=1S/C68H51N3S2/c1-5-21-52-45(6-2)22-18-32-60(52)71(51-37-40-56-65(44-51)72-63-35-20-33-61(66(56)63)69(46-23-10-7-11-24-46)47-25-12-8-13-26-47)50-36-39-54-55-30-19-34-62(67(55)73-64(54)43-50)70(48-27-14-9-15-28-48)49-38-41-59-57(42-49)53-29-16-17-31-58(53)68(59,3)4/h5-44H,2H2,1,3-4H3/b21-5-
InChIKeyBAQDYQRQTRJTAT-SQFVCTCFSA-N
XLogP20.81
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.31
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine with MolForge

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Related Compounds

7-bromo-N-(9,9-dimethylfluoren-3-yl)-N-phenyldibenzothiophen-4-amine
CID 129194645
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
7-N-(9-methyl-9-phenylfluoren-3-yl)-1-N,1-N-diphenyl-7-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophene-1,7-diamine
CID 166659193
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-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 165034727
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine
CID 159535140
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158728666

Frequently Asked Questions

What is the IUPAC name of 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine?
The IUPAC name of 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine (CID 167295271) is 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine.
What is the SMILES notation for 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine?
The canonical SMILES for 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine is C=Cc1cccc(N(c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)cccc23)c2ccc3c(c2)sc2cccc(N(c4ccccc4)c4ccccc4)c23)c1/C=C\C.
What is the InChIKey of 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine?
The InChIKey is BAQDYQRQTRJTAT-SQFVCTCFSA-N. The full InChI is InChI=1S/C68H51N3S2/c1-5-21-52-45(6-2)22-18-32-60(52)71(51-37-40-56-65(44-51)72-63-35-20-33-61(66(56)63)69(46-23-10-7-11-24-46)47-25-12-8-13-26-47)50-36-39-54-55-30-19-34-62(67(55)73-64(54)43-50)70(48-27-14-9-15-28-48)49-38-41-59-57(42-49)53-29-16-17-31-58(53)68(59,3)4/h5-44H,2H2,1,3-4H3/b21-5-.
What are the key properties of 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine?
6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine has a molecular weight of 974.31 g/mol, XLogP of 20.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(9,9-dimethylfluoren-3-yl)-3-N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-N-phenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-3,6-diamine is sourced from PubChem (CID 167295271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).