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

C84H70N2O4 — CID 59364915

IUPAC4-[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
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(O)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C84H70N2O4/c1-6-8-10-11-12-13-47-83(5)75-52-60(25-42-71(75)72-43-26-61(53-76(72)83)19-20-63-28-46-80-82(55-63)90-81-51-58(4)16-45-79(81)86(80)67-33-21-59(22-34-67)14-9-7-2)17-18-62-27-44-74-73-41-15-57(3)50-77(73)84(78(74)54-62,65-29-35-68(87)36-30-65)66-31-39-70(40-32-66)89-49-48-88-69-37-23-64(56-85)24-38-69/h1,15-16,21-46,50-55,87H,7,9,14,17-20,48-49,56,85H2,2-5H3
InChIKeyKIECBNXJNJMHCZ-UHFFFAOYSA-N
MW1171.49 g/mol
LogP17.71
Rot. Bonds18

About 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

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 (PubChem CID 59364915) has the molecular formula C84H70N2O4 and a molecular weight of 1171.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59364915
Molecular FormulaC84H70N2O4
Molecular Weight1171.49 g/mol
Exact Mass1170.53
IUPAC Name4-[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
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(O)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C84H70N2O4/c1-6-8-10-11-12-13-47-83(5)75-52-60(25-42-71(75)72-43-26-61(53-76(72)83)19-20-63-28-46-80-82(55-63)90-81-51-58(4)16-45-79(81)86(80)67-33-21-59(22-34-67)14-9-7-2)17-18-62-27-44-74-73-41-15-57(3)50-77(73)84(78(74)54-62,65-29-35-68(87)36-30-65)66-31-39-70(40-32-66)89-49-48-88-69-37-23-64(56-85)24-38-69/h1,15-16,21-46,50-55,87H,7,9,14,17-20,48-49,56,85H2,2-5H3
InChIKeyKIECBNXJNJMHCZ-UHFFFAOYSA-N
XLogP17.71
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.49
LogP ≤ 517.71
H-Bond Donors ≤ 52
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-[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 with MolForge

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Related Compounds

[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
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
[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
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
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
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
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
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-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;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline;2,7,9,9-tetramethylfluorene
CID 160577625
4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N,11-N-bis(4-methylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine;4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;10-(4-butylphenyl)-3,7-dimethylphenoxazine;2,7-dimethyl-9,9-bis(3-methylphenyl)fluorene;2,7-dimethyl-9,9-bis(4-methylphenyl)fluorene
CID 158206312
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine;2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9,9-bis(3,5-dimethylphenyl)-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine;2-N,7-N-bis(4-butylphenyl)-9,9-bis(3,5-dimethylphenyl)-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine;2-N,7-N-bis(3-butylphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine;9,9-bis(3,5-dimethylphenyl)-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;9,9-bis(3,5-dimethylphenyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(O)cc3)(c3ccc(OCCOc5ccc(CN)cc5)cc3)c3cc(C)ccc3-4)cc21.
What is the InChIKey of 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?
The InChIKey is KIECBNXJNJMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70N2O4/c1-6-8-10-11-12-13-47-83(5)75-52-60(25-42-71(75)72-43-26-61(53-76(72)83)19-20-63-28-46-80-82(55-63)90-81-51-58(4)16-45-79(81)86(80)67-33-21-59(22-34-67)14-9-7-2)17-18-62-27-44-74-73-41-15-57(3)50-77(73)84(78(74)54-62,65-29-35-68(87)36-30-65)66-31-39-70(40-32-66)89-49-48-88-69-37-23-64(56-85)24-38-69/h1,15-16,21-46,50-55,87H,7,9,14,17-20,48-49,56,85H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 1171.49 g/mol, XLogP of 17.71, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59364915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).