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

C74H62N2O4S — CID 89404009

IUPACmethyl 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
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C74H62N2O4S/c1-73(2)65-13-9-7-11-59(65)61-39-35-57(45-67(61)73)75(53-27-15-47(16-28-53)19-41-71(77)79-5)55-31-21-49(22-32-55)51-25-37-63-64-38-26-52(44-70(64)81-69(63)43-51)50-23-33-56(34-24-50)76(54-29-17-48(18-30-54)20-42-72(78)80-6)58-36-40-62-60-12-8-10-14-66(60)74(3,4)68(62)46-58/h7-18,21-40,43-46H,19-20,41-42H2,1-6H3
InChIKeyOPTNBXJDJUAHCE-UHFFFAOYSA-N
MW1075.39 g/mol
LogP19.15
Rot. Bonds14

About 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

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 (PubChem CID 89404009) has the molecular formula C74H62N2O4S and a molecular weight of 1075.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89404009
Molecular FormulaC74H62N2O4S
Molecular Weight1075.39 g/mol
Exact Mass1074.44
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C74H62N2O4S/c1-73(2)65-13-9-7-11-59(65)61-39-35-57(45-67(61)73)75(53-27-15-47(16-28-53)19-41-71(77)79-5)55-31-21-49(22-32-55)51-25-37-63-64-38-26-52(44-70(64)81-69(63)43-51)50-23-33-56(34-24-50)76(54-29-17-48(18-30-54)20-42-72(78)80-6)58-36-40-62-60-12-8-10-14-66(60)74(3,4)68(62)46-58/h7-18,21-40,43-46H,19-20,41-42H2,1-6H3
InChIKeyOPTNBXJDJUAHCE-UHFFFAOYSA-N
XLogP19.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.39
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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
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
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
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-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
17-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050121
4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[4-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]anilino]phenyl]phenyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]aniline
CID 58876409
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is OPTNBXJDJUAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62N2O4S/c1-73(2)65-13-9-7-11-59(65)61-39-35-57(45-67(61)73)75(53-27-15-47(16-28-53)19-41-71(77)79-5)55-31-21-49(22-32-55)51-25-37-63-64-38-26-52(44-70(64)81-69(63)43-51)50-23-33-56(34-24-50)76(54-29-17-48(18-30-54)20-42-72(78)80-6)58-36-40-62-60-12-8-10-14-66(60)74(3,4)68(62)46-58/h7-18,21-40,43-46H,19-20,41-42H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1075.39 g/mol, XLogP of 19.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89404009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).