7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine

C43H31FN2S2 — CID 154955210

IUPAC7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
SMILESCC1C=CC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5ccc6sc7cccc(F)c7c6c5)ccc4c3c2)=CC1
InChIInChI=1S/C43H31FN2S2/c1-28-15-17-31(18-16-28)45(29-9-4-2-5-10-29)32-20-23-39-36(25-32)35-22-19-34(27-42(35)48-39)46(30-11-6-3-7-12-30)33-21-24-40-37(26-33)43-38(44)13-8-14-41(43)47-40/h2-15,17-28H,16H2,1H3
InChIKeyAAVPVBWHCXABEC-UHFFFAOYSA-N
MW658.87 g/mol
LogP13.65
Rot. Bonds6

About 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine

7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine (PubChem CID 154955210) has the molecular formula C43H31FN2S2 and a molecular weight of 658.87 g/mol. Its IUPAC name is 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
PubChem CID154955210
Molecular FormulaC43H31FN2S2
Molecular Weight658.87 g/mol
Exact Mass658.19
IUPAC Name7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
SMILESCC1C=CC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5ccc6sc7cccc(F)c7c6c5)ccc4c3c2)=CC1
InChIInChI=1S/C43H31FN2S2/c1-28-15-17-31(18-16-28)45(29-9-4-2-5-10-29)32-20-23-39-36(25-32)35-22-19-34(27-42(35)48-39)46(30-11-6-3-7-12-30)33-21-24-40-37(26-33)43-38(44)13-8-14-41(43)47-40/h2-15,17-28H,16H2,1H3
InChIKeyAAVPVBWHCXABEC-UHFFFAOYSA-N
XLogP13.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine with MolForge

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Related Compounds

7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
CID 149155567
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158836219

Frequently Asked Questions

What is the IUPAC name of 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine (CID 154955210) is 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine is CC1C=CC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5ccc6sc7cccc(F)c7c6c5)ccc4c3c2)=CC1.
What is the InChIKey of 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The InChIKey is AAVPVBWHCXABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN2S2/c1-28-15-17-31(18-16-28)45(29-9-4-2-5-10-29)32-20-23-39-36(25-32)35-22-19-34(27-42(35)48-39)46(30-11-6-3-7-12-30)33-21-24-40-37(26-33)43-38(44)13-8-14-41(43)47-40/h2-15,17-28H,16H2,1H3.
What are the key properties of 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine has a molecular weight of 658.87 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 154955210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).