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

C61H54N2O4S — CID 89411255

IUPACmethyl 3-[4-[(9,9-dimethylfluoren-2-yl)-[7-(N-(9,9-dimethylfluoren-2-yl)-4-propylanilino)-5,5-dioxodibenzothiophen-3-yl]amino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4ccc(CCC(=O)OC)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1
InChIInChI=1S/C61H54N2O4S/c1-7-12-39-17-22-41(23-18-39)62(43-26-30-49-47-13-8-10-15-53(47)60(2,3)55(49)35-43)45-28-32-51-52-33-29-46(38-58(52)68(65,66)57(51)37-45)63(42-24-19-40(20-25-42)21-34-59(64)67-6)44-27-31-50-48-14-9-11-16-54(48)61(4,5)56(50)36-44/h8-11,13-20,22-33,35-38H,7,12,21,34H2,1-6H3
InChIKeyRVTTYEICYDXOOK-UHFFFAOYSA-N
MW911.18 g/mol
LogP15.11
Rot. Bonds11

About 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

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 (PubChem CID 89411255) has the molecular formula C61H54N2O4S and a molecular weight of 911.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[4-[(9,9-dimethylfluoren-2-yl)-[7-(N-(9,9-dimethylfluoren-2-yl)-4-propylanilino)-5,5-dioxodibenzothiophen-3-yl]amino]phenyl]propanoate
PubChem CID89411255
Molecular FormulaC61H54N2O4S
Molecular Weight911.18 g/mol
Exact Mass910.38
IUPAC Namemethyl 3-[4-[(9,9-dimethylfluoren-2-yl)-[7-(N-(9,9-dimethylfluoren-2-yl)-4-propylanilino)-5,5-dioxodibenzothiophen-3-yl]amino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4ccc(CCC(=O)OC)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1
InChIInChI=1S/C61H54N2O4S/c1-7-12-39-17-22-41(23-18-39)62(43-26-30-49-47-13-8-10-15-53(47)60(2,3)55(49)35-43)45-28-32-51-52-33-29-46(38-58(52)68(65,66)57(51)37-45)63(42-24-19-40(20-25-42)21-34-59(64)67-6)44-27-31-50-48-14-9-11-16-54(48)61(4,5)56(50)36-44/h8-11,13-20,22-33,35-38H,7,12,21,34H2,1-6H3
InChIKeyRVTTYEICYDXOOK-UHFFFAOYSA-N
XLogP15.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.18
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-[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
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
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
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
CID 164745606
N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 163638104
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4ccc(CCC(=O)OC)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is RVTTYEICYDXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N2O4S/c1-7-12-39-17-22-41(23-18-39)62(43-26-30-49-47-13-8-10-15-53(47)60(2,3)55(49)35-43)45-28-32-51-52-33-29-46(38-58(52)68(65,66)57(51)37-45)63(42-24-19-40(20-25-42)21-34-59(64)67-6)44-27-31-50-48-14-9-11-16-54(48)61(4,5)56(50)36-44/h8-11,13-20,22-33,35-38H,7,12,21,34H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 911.18 g/mol, XLogP of 15.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89411255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).