methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate

C112H92N2O4S2 — CID 59167112

IUPACmethyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4sc(-c5cc(-c6ccccc6)c(-c6ccc7c(c6)C(C)(C)c6cc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc8)ccc6-7)s5)cc4-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C112H92N2O4S2/c1-109(2)95-27-19-17-25-85(95)87-53-39-75(61-97(87)109)71-35-47-81(48-36-71)113(79-43-29-69(30-44-79)33-59-105(115)117-9)83-51-57-91-89-55-41-77(63-99(89)111(5,6)101(91)65-83)107-93(73-21-13-11-14-22-73)67-103(119-107)104-68-94(74-23-15-12-16-24-74)108(120-104)78-42-56-90-92-58-52-84(66-102(92)112(7,8)100(90)64-78)114(80-45-31-70(32-46-80)34-60-106(116)118-10)82-49-37-72(38-50-82)76-40-54-88-86-26-18-20-28-96(86)110(3,4)98(88)62-76/h11-32,35-58,61-68H,33-34,59-60H2,1-10H3
InChIKeyNNTKHIPNSHFRIT-UHFFFAOYSA-N
MW1594.11 g/mol
LogP29.85
Rot. Bonds19

About methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate

methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate (PubChem CID 59167112) has the molecular formula C112H92N2O4S2 and a molecular weight of 1594.11 g/mol. Its IUPAC name is methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
PubChem CID59167112
Molecular FormulaC112H92N2O4S2
Molecular Weight1594.11 g/mol
Exact Mass1592.65
IUPAC Namemethyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4sc(-c5cc(-c6ccccc6)c(-c6ccc7c(c6)C(C)(C)c6cc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc8)ccc6-7)s5)cc4-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C112H92N2O4S2/c1-109(2)95-27-19-17-25-85(95)87-53-39-75(61-97(87)109)71-35-47-81(48-36-71)113(79-43-29-69(30-44-79)33-59-105(115)117-9)83-51-57-91-89-55-41-77(63-99(89)111(5,6)101(91)65-83)107-93(73-21-13-11-14-22-73)67-103(119-107)104-68-94(74-23-15-12-16-24-74)108(120-104)78-42-56-90-92-58-52-84(66-102(92)112(7,8)100(90)64-78)114(80-45-31-70(32-46-80)34-60-106(116)118-10)82-49-37-72(38-50-82)76-40-54-88-86-26-18-20-28-96(86)110(3,4)98(88)62-76/h11-32,35-58,61-68H,33-34,59-60H2,1-10H3
InChIKeyNNTKHIPNSHFRIT-UHFFFAOYSA-N
XLogP29.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.11
LogP ≤ 529.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-methoxy-3-oxopropyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
CID 89404009
methyl 3-[4-[(9,9-dimethylfluoren-2-yl)-[7-(N-(9,9-dimethylfluoren-2-yl)-4-propylanilino)-5,5-dioxodibenzothiophen-3-yl]amino]phenyl]propanoate
CID 89411255
2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
CID 89402883
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156578688
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline;N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline;4-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-(2-phenylphenyl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 159257633
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
CID 164745606
9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate (CID 59167112) is methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4sc(-c5cc(-c6ccccc6)c(-c6ccc7c(c6)C(C)(C)c6cc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc8)ccc6-7)s5)cc4-c4ccccc4)ccc2-3)cc1.
What is the InChIKey of methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate?
The InChIKey is NNTKHIPNSHFRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H92N2O4S2/c1-109(2)95-27-19-17-25-85(95)87-53-39-75(61-97(87)109)71-35-47-81(48-36-71)113(79-43-29-69(30-44-79)33-59-105(115)117-9)83-51-57-91-89-55-41-77(63-99(89)111(5,6)101(91)65-83)107-93(73-21-13-11-14-22-73)67-103(119-107)104-68-94(74-23-15-12-16-24-74)108(120-104)78-42-56-90-92-58-52-84(66-102(92)112(7,8)100(90)64-78)114(80-45-31-70(32-46-80)34-60-106(116)118-10)82-49-37-72(38-50-82)76-40-54-88-86-26-18-20-28-96(86)110(3,4)98(88)62-76/h11-32,35-58,61-68H,33-34,59-60H2,1-10H3.
What are the key properties of methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate?
methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate has a molecular weight of 1594.11 g/mol, XLogP of 29.85, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate is sourced from PubChem (CID 59167112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).