diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate

C120H96N6O14S2 — CID 171056159

IUPACdiethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1c2cc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)cc21
InChIInChI=1S/C120H96N6O14S2/c1-11-137-119(127)118(120(128)138-12-2)117-103-69-77(115-67-65-113(141-115)75-13-19-87(20-14-75)125-105-61-39-89(121(79-23-43-93(129-3)44-24-79)80-25-45-94(130-4)46-26-80)71-109(105)139-110-72-90(40-62-106(110)125)122(81-27-47-95(131-5)48-28-81)82-29-49-96(132-6)50-30-82)17-59-101(103)102-60-18-78(70-104(102)117)116-68-66-114(142-116)76-15-21-88(22-16-76)126-107-63-41-91(123(83-31-51-97(133-7)52-32-83)84-33-53-98(134-8)54-34-84)73-111(107)140-112-74-92(42-64-108(112)126)124(85-35-55-99(135-9)56-36-85)86-37-57-100(136-10)58-38-86/h13-74H,11-12H2,1-10H3
InChIKeyUSSGKGOUTVMPGQ-UHFFFAOYSA-N
MW1910.25 g/mol
LogP31.49
Rot. Bonds30

About diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate

diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate (PubChem CID 171056159) has the molecular formula C120H96N6O14S2 and a molecular weight of 1910.25 g/mol. Its IUPAC name is diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate
PubChem CID171056159
Molecular FormulaC120H96N6O14S2
Molecular Weight1910.25 g/mol
Exact Mass1908.64
IUPAC Namediethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1c2cc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)cc21
InChIInChI=1S/C120H96N6O14S2/c1-11-137-119(127)118(120(128)138-12-2)117-103-69-77(115-67-65-113(141-115)75-13-19-87(20-14-75)125-105-61-39-89(121(79-23-43-93(129-3)44-24-79)80-25-45-94(130-4)46-26-80)71-109(105)139-110-72-90(40-62-106(110)125)122(81-27-47-95(131-5)48-28-81)82-29-49-96(132-6)50-30-82)17-59-101(103)102-60-18-78(70-104(102)117)116-68-66-114(142-116)76-15-21-88(22-16-76)126-107-63-41-91(123(83-31-51-97(133-7)52-32-83)84-33-53-98(134-8)54-34-84)73-111(107)140-112-74-92(42-64-108(112)126)124(85-35-55-99(135-9)56-36-85)86-37-57-100(136-10)58-38-86/h13-74H,11-12H2,1-10H3
InChIKeyUSSGKGOUTVMPGQ-UHFFFAOYSA-N
XLogP31.49
TPSA164.34 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.25
LogP ≤ 531.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate with MolForge

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Related Compounds

methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
CID 171056130
methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
CID 171056059
2,7-bis[4-(3,7-dihexoxyphenoxazin-10-yl)phenyl]fluoren-9-one
CID 171056051
10-(4-methoxyphenyl)-3,7-bis(10-phenylanthracen-9-yl)phenoxazine
CID 59302133
ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
CID 18531221
2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-2-N,2-N',7-N,7-N'-tetrakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 57337080
5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde
CID 132573122
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6008833
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 122228884
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate?
The IUPAC name of diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate (CID 171056159) is diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1c2cc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(N5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6Oc6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)s3)cc21.
What is the InChIKey of diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate?
The InChIKey is USSGKGOUTVMPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H96N6O14S2/c1-11-137-119(127)118(120(128)138-12-2)117-103-69-77(115-67-65-113(141-115)75-13-19-87(20-14-75)125-105-61-39-89(121(79-23-43-93(129-3)44-24-79)80-25-45-94(130-4)46-26-80)71-109(105)139-110-72-90(40-62-106(110)125)122(81-27-47-95(131-5)48-28-81)82-29-49-96(132-6)50-30-82)17-59-101(103)102-60-18-78(70-104(102)117)116-68-66-114(142-116)76-15-21-88(22-16-76)126-107-63-41-91(123(83-31-51-97(133-7)52-32-83)84-33-53-98(134-8)54-34-84)73-111(107)140-112-74-92(42-64-108(112)126)124(85-35-55-99(135-9)56-36-85)86-37-57-100(136-10)58-38-86/h13-74H,11-12H2,1-10H3.
What are the key properties of diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate?
diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate has a molecular weight of 1910.25 g/mol, XLogP of 31.49, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate is sourced from PubChem (CID 171056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).