2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine

C76H54N4OS — CID 129194294

IUPAC2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine
SMILESC1=CCC(N(C2=CC3c4ccccc4OC3C=C2)c2ccc3sc4ccc(N(c5ccccc5)c5cc(-c6ccc7c8c(N(c9ccccc9)c9ccccc9)cccc8n(-c8ccccc8)c7c6)cc6ccccc56)cc4c3c2)C=C1
InChIInChI=1S/C76H54N4OS/c1-6-22-54(23-7-1)77(59-38-42-73-65(48-59)63-33-18-19-36-72(63)81-73)60-39-43-74-66(49-60)67-50-61(40-44-75(67)82-74)79(57-28-12-4-13-29-57)70-47-53(45-52-21-16-17-32-62(52)70)51-37-41-64-71(46-51)80(58-30-14-5-15-31-58)69-35-20-34-68(76(64)69)78(55-24-8-2-9-25-55)56-26-10-3-11-27-56/h1-22,24-50,54,65,73H,23H2
InChIKeyRHXHMPIMJREQNH-UHFFFAOYSA-N
MW1071.36 g/mol
LogP20.60
Rot. Bonds11

About 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine

2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine (PubChem CID 129194294) has the molecular formula C76H54N4OS and a molecular weight of 1071.36 g/mol. Its IUPAC name is 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine
PubChem CID129194294
Molecular FormulaC76H54N4OS
Molecular Weight1071.36 g/mol
Exact Mass1070.40
IUPAC Name2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine
SMILESC1=CCC(N(C2=CC3c4ccccc4OC3C=C2)c2ccc3sc4ccc(N(c5ccccc5)c5cc(-c6ccc7c8c(N(c9ccccc9)c9ccccc9)cccc8n(-c8ccccc8)c7c6)cc6ccccc56)cc4c3c2)C=C1
InChIInChI=1S/C76H54N4OS/c1-6-22-54(23-7-1)77(59-38-42-73-65(48-59)63-33-18-19-36-72(63)81-73)60-39-43-74-66(49-60)67-50-61(40-44-75(67)82-74)79(57-28-12-4-13-29-57)70-47-53(45-52-21-16-17-32-62(52)70)51-37-41-64-71(46-51)80(58-30-14-5-15-31-58)69-35-20-34-68(76(64)69)78(55-24-8-2-9-25-55)56-26-10-3-11-27-56/h1-22,24-50,54,65,73H,23H2
InChIKeyRHXHMPIMJREQNH-UHFFFAOYSA-N
XLogP20.60
TPSA23.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.36
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine?
The IUPAC name of 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine (CID 129194294) is 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine.
What is the SMILES notation for 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine?
The canonical SMILES for 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine is C1=CCC(N(C2=CC3c4ccccc4OC3C=C2)c2ccc3sc4ccc(N(c5ccccc5)c5cc(-c6ccc7c8c(N(c9ccccc9)c9ccccc9)cccc8n(-c8ccccc8)c7c6)cc6ccccc56)cc4c3c2)C=C1.
What is the InChIKey of 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine?
The InChIKey is RHXHMPIMJREQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N4OS/c1-6-22-54(23-7-1)77(59-38-42-73-65(48-59)63-33-18-19-36-72(63)81-73)60-39-43-74-66(49-60)67-50-61(40-44-75(67)82-74)79(57-28-12-4-13-29-57)70-47-53(45-52-21-16-17-32-62(52)70)51-37-41-64-71(46-51)80(58-30-14-5-15-31-58)69-35-20-34-68(76(64)69)78(55-24-8-2-9-25-55)56-26-10-3-11-27-56/h1-22,24-50,54,65,73H,23H2.
What are the key properties of 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine?
2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine has a molecular weight of 1071.36 g/mol, XLogP of 20.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4a,9b-dihydrodibenzofuran-2-yl)-2-N-cyclohexa-2,4-dien-1-yl-8-N-phenyl-8-N-[3-[9-phenyl-5-(N-phenylanilino)carbazol-2-yl]naphthalen-1-yl]dibenzothiophene-2,8-diamine is sourced from PubChem (CID 129194294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).