7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

C69H47F2N3OS — CID 131979894

IUPAC7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(N(c4ccccc4)c4ccc5sc6cc(N(c7ccc(-c8ccccc8)cc7)c7cccc8c7oc7ccccc78)ccc6c5c4)cc3)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C69H47F2N3OS/c1-69(2)62-21-11-9-18-56(62)60-41-52(33-36-63(60)69)73(55-39-46(70)38-47(71)40-55)50-30-28-49(29-31-50)72(48-16-7-4-8-17-48)53-34-37-66-61(42-53)58-35-32-54(43-67(58)76-66)74(51-26-24-45(25-27-51)44-14-5-3-6-15-44)64-22-13-20-59-57-19-10-12-23-65(57)75-68(59)64/h3-43H,1-2H3
InChIKeyMNWZIQTXTNTTQZ-UHFFFAOYSA-N
MW1004.22 g/mol
LogP20.61
Rot. Bonds10

About 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 131979894) has the molecular formula C69H47F2N3OS and a molecular weight of 1004.22 g/mol. Its IUPAC name is 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID131979894
Molecular FormulaC69H47F2N3OS
Molecular Weight1004.22 g/mol
Exact Mass1003.34
IUPAC Name7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(N(c4ccccc4)c4ccc5sc6cc(N(c7ccc(-c8ccccc8)cc7)c7cccc8c7oc7ccccc78)ccc6c5c4)cc3)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C69H47F2N3OS/c1-69(2)62-21-11-9-18-56(62)60-41-52(33-36-63(60)69)73(55-39-46(70)38-47(71)40-55)50-30-28-49(29-31-50)72(48-16-7-4-8-17-48)53-34-37-66-61(42-53)58-35-32-54(43-67(58)76-66)74(51-26-24-45(25-27-51)44-14-5-3-6-15-44)64-22-13-20-59-57-19-10-12-23-65(57)75-68(59)64/h3-43H,1-2H3
InChIKeyMNWZIQTXTNTTQZ-UHFFFAOYSA-N
XLogP20.61
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.22
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 131979894) is 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc(N(c4ccccc4)c4ccc5sc6cc(N(c7ccc(-c8ccccc8)cc7)c7cccc8c7oc7ccccc78)ccc6c5c4)cc3)c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is MNWZIQTXTNTTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47F2N3OS/c1-69(2)62-21-11-9-18-56(62)60-41-52(33-36-63(60)69)73(55-39-46(70)38-47(71)40-55)50-30-28-49(29-31-50)72(48-16-7-4-8-17-48)53-34-37-66-61(42-53)58-35-32-54(43-67(58)76-66)74(51-26-24-45(25-27-51)44-14-5-3-6-15-44)64-22-13-20-59-57-19-10-12-23-65(57)75-68(59)64/h3-43H,1-2H3.
What are the key properties of 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 1004.22 g/mol, XLogP of 20.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzofuran-4-yl-2-N-[4-(N-(9,9-dimethylfluoren-3-yl)-3,5-difluoroanilino)phenyl]-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 131979894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).