[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine

C90H82N2O4 — CID 59364914

IUPAC[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C90H82N2O4/c1-7-10-13-15-16-17-52-89(6)81-58-66(30-47-77(81)78-48-31-67(59-82(78)89)24-25-69-33-51-86-88(61-69)96-87-57-64(5)21-50-85(87)92(86)73-38-26-65(27-39-73)19-12-9-3)22-23-68-32-49-80-79-46-20-63(4)56-83(79)90(84(80)60-68,71-34-42-75(43-35-71)93-53-18-14-11-8-2)72-36-44-76(45-37-72)95-55-54-94-74-40-28-70(62-91)29-41-74/h1,20-21,26-51,56-61H,8-9,11-12,14,18-19,22-25,53-55,62,91H2,2-6H3
InChIKeyINQHNJWBXVQZMI-UHFFFAOYSA-N
MW1255.66 g/mol
LogP19.96
Rot. Bonds24

About [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine

[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine (PubChem CID 59364914) has the molecular formula C90H82N2O4 and a molecular weight of 1255.66 g/mol. Its IUPAC name is [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine
PubChem CID59364914
Molecular FormulaC90H82N2O4
Molecular Weight1255.66 g/mol
Exact Mass1254.63
IUPAC Name[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C90H82N2O4/c1-7-10-13-15-16-17-52-89(6)81-58-66(30-47-77(81)78-48-31-67(59-82(78)89)24-25-69-33-51-86-88(61-69)96-87-57-64(5)21-50-85(87)92(86)73-38-26-65(27-39-73)19-12-9-3)22-23-68-32-49-80-79-46-20-63(4)56-83(79)90(84(80)60-68,71-34-42-75(43-35-71)93-53-18-14-11-8-2)72-36-44-76(45-37-72)95-55-54-94-74-40-28-70(62-91)29-41-74/h1,20-21,26-51,56-61H,8-9,11-12,14,18-19,22-25,53-55,62,91H2,2-6H3
InChIKeyINQHNJWBXVQZMI-UHFFFAOYSA-N
XLogP19.96
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.66
LogP ≤ 519.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine with MolForge

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Related Compounds

4-[9-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]-2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-7-methylfluoren-9-yl]phenol
CID 59364915
[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)
CID 59364916
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
9-[3-[10-[4-(4-heptylphenyl)phenyl]-7-methylphenoxazin-3-yl]-7-[7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol
CID 59348594
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195
3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
CID 58274125
9-(4-hexa-1,3,5-triynoxyphenyl)-2-[9-(4-hexa-1,3,5-triynoxyphenyl)-9-(4-hexoxyphenyl)-5-methylfluoren-2-yl]-9-(4-hexoxyphenyl)-7-methylfluorene;molecular hydrogen
CID 157077120
9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
CID 161408851
16-(4-butylphenyl)-12,12,20,20-tetrakis(4-hexylphenyl)-2-oxa-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 58370968
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;10-(4-butylphenyl)-3,7-dimethylphenoxazine;2,7-dimethyl-9,9-bis(4-methylphenyl)fluorene;2,7,9,9-tetramethylfluorene;bis(4,11,16,19-tetramethylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene)
CID 158502720
5,12-bis(4-butylphenyl)-7,7,14,14-tetrakis(4-hexylphenyl)-2,9-dimethylquinolino[2,3-b]acridine;9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;N,N-bis(4-methylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 159079305
12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 89181793

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine (CID 59364914) is [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine is C#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21.
What is the InChIKey of [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine?
The InChIKey is INQHNJWBXVQZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H82N2O4/c1-7-10-13-15-16-17-52-89(6)81-58-66(30-47-77(81)78-48-31-67(59-82(78)89)24-25-69-33-51-86-88(61-69)96-87-57-64(5)21-50-85(87)92(86)73-38-26-65(27-39-73)19-12-9-3)22-23-68-32-49-80-79-46-20-63(4)56-83(79)90(84(80)60-68,71-34-42-75(43-35-71)93-53-18-14-11-8-2)72-36-44-76(45-37-72)95-55-54-94-74-40-28-70(62-91)29-41-74/h1,20-21,26-51,56-61H,8-9,11-12,14,18-19,22-25,53-55,62,91H2,2-6H3.
What are the key properties of [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine?
[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine has a molecular weight of 1255.66 g/mol, XLogP of 19.96, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methanamine is sourced from PubChem (CID 59364914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).