8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine

C69H51N3S — CID 131979856

IUPAC8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc5c4c3)cc21
InChIInChI=1S/C69H51N3S/c1-69(2)65-35-16-15-34-61(65)62-39-36-60(47-66(62)69)72(57-33-19-32-56(44-57)70(52-26-11-5-12-27-52)54-30-17-24-50(42-54)48-20-7-3-8-21-48)59-38-41-68-64(46-59)63-45-58(37-40-67(63)73-68)71(53-28-13-6-14-29-53)55-31-18-25-51(43-55)49-22-9-4-10-23-49/h3-47H,1-2H3
InChIKeyJMMMCQHEIMDUFQ-UHFFFAOYSA-N
MW954.26 g/mol
LogP20.10
Rot. Bonds11

About 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine

8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine (PubChem CID 131979856) has the molecular formula C69H51N3S and a molecular weight of 954.26 g/mol. Its IUPAC name is 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
PubChem CID131979856
Molecular FormulaC69H51N3S
Molecular Weight954.26 g/mol
Exact Mass953.38
IUPAC Name8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc5c4c3)cc21
InChIInChI=1S/C69H51N3S/c1-69(2)65-35-16-15-34-61(65)62-39-36-60(47-66(62)69)72(57-33-19-32-56(44-57)70(52-26-11-5-12-27-52)54-30-17-24-50(42-54)48-20-7-3-8-21-48)59-38-41-68-64(46-59)63-45-58(37-40-67(63)73-68)71(53-28-13-6-14-29-53)55-31-18-25-51(43-55)49-22-9-4-10-23-49/h3-47H,1-2H3
InChIKeyJMMMCQHEIMDUFQ-UHFFFAOYSA-N
XLogP20.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.26
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine with MolForge

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Related Compounds

1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-(9,9-dimethylfluoren-2-yl)-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
CID 118405888
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
CID 161406225
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
9,9-dimethyl-N-[3-[8-(9-phenylfluoren-9-yl)dibenzothiophen-2-yl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 163676847
1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
CID 122634190
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
N-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 67964495
N-[3-[6-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9,10,10-tetramethylanthracen-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 59649074
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138498501

Frequently Asked Questions

What is the IUPAC name of 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine?
The IUPAC name of 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine (CID 131979856) is 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine.
What is the SMILES notation for 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine?
The canonical SMILES for 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc5c4c3)cc21.
What is the InChIKey of 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine?
The InChIKey is JMMMCQHEIMDUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51N3S/c1-69(2)65-35-16-15-34-61(65)62-39-36-60(47-66(62)69)72(57-33-19-32-56(44-57)70(52-26-11-5-12-27-52)54-30-17-24-50(42-54)48-20-7-3-8-21-48)59-38-41-68-64(46-59)63-45-58(37-40-67(63)73-68)71(53-28-13-6-14-29-53)55-31-18-25-51(43-55)49-22-9-4-10-23-49/h3-47H,1-2H3.
What are the key properties of 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine?
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine has a molecular weight of 954.26 g/mol, XLogP of 20.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine is sourced from PubChem (CID 131979856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).