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

C104H109NO — CID 58556195

IUPAC3-(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
SMILESCCCCCCc1ccc(-c2ccc3c(c2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c4ccc5c(c4)Oc4cc(-c6ccc(C(C)(C)C)cc6)ccc4N5c4ccc(C5(c6ccc(CCCCCC)cc6)c6cc(C)ccc6-c6ccc(C)cc65)cc4)ccc2-3)cc1
InChIInChI=1S/C104H109NO/c1-10-14-18-22-26-74-32-40-78(41-33-74)80-44-62-92-93-63-45-81(69-97(93)104(96(92)68-80,86-50-36-76(37-51-86)28-24-20-16-12-3)87-52-38-77(39-53-87)29-25-21-17-13-4)83-47-65-99-101(71-83)106-100-70-82(79-42-54-84(55-43-79)102(7,8)9)46-64-98(100)105(99)89-58-56-88(57-59-89)103(85-48-34-75(35-49-85)27-23-19-15-11-2)94-66-72(5)30-60-90(94)91-61-31-73(6)67-95(91)103/h30-71H,10-29H2,1-9H3
InChIKeyUAJHIOSHUNAFFH-UHFFFAOYSA-N
MW1389.02 g/mol
LogP29.39
Rot. Bonds28

About 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

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 (PubChem CID 58556195) has the molecular formula C104H109NO and a molecular weight of 1389.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID58556195
Molecular FormulaC104H109NO
Molecular Weight1389.02 g/mol
Exact Mass1387.85
IUPAC Name3-(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
SMILESCCCCCCc1ccc(-c2ccc3c(c2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c4ccc5c(c4)Oc4cc(-c6ccc(C(C)(C)C)cc6)ccc4N5c4ccc(C5(c6ccc(CCCCCC)cc6)c6cc(C)ccc6-c6ccc(C)cc65)cc4)ccc2-3)cc1
InChIInChI=1S/C104H109NO/c1-10-14-18-22-26-74-32-40-78(41-33-74)80-44-62-92-93-63-45-81(69-97(93)104(96(92)68-80,86-50-36-76(37-51-86)28-24-20-16-12-3)87-52-38-77(39-53-87)29-25-21-17-13-4)83-47-65-99-101(71-83)106-100-70-82(79-42-54-84(55-43-79)102(7,8)9)46-64-98(100)105(99)89-58-56-88(57-59-89)103(85-48-34-75(35-49-85)27-23-19-15-11-2)94-66-72(5)30-60-90(94)91-61-31-73(6)67-95(91)103/h30-71H,10-29H2,1-9H3
InChIKeyUAJHIOSHUNAFFH-UHFFFAOYSA-N
XLogP29.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.02
LogP ≤ 529.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
4-tert-butyl-N-[4-[4-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]anilino]phenyl]phenyl]-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 140553747
3,7-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]-10-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]phenoxazine;4-[9,9-bis(4-methylphenyl)fluoren-2-yl]-N-[4-[9,9-bis(4-methylphenyl)fluoren-2-yl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 160646857
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
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
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
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine;10-[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylphenoxazine;10-[3,5-bis(3,5-dimethylphenyl)phenyl]-3,7-dimethylphenoxazine;10-(4-butylphenyl)-3,7-dimethylphenoxazine;3,7,10-trimethylphenoxazine
CID 159248075
4-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-4-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]benzene-1,4-diamine
CID 140553757
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(-c2ccc3c(c2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c4ccc5c(c4)Oc4cc(-c6ccc(C(C)(C)C)cc6)ccc4N5c4ccc(C5(c6ccc(CCCCCC)cc6)c6cc(C)ccc6-c6ccc(C)cc65)cc4)ccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is UAJHIOSHUNAFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H109NO/c1-10-14-18-22-26-74-32-40-78(41-33-74)80-44-62-92-93-63-45-81(69-97(93)104(96(92)68-80,86-50-36-76(37-51-86)28-24-20-16-12-3)87-52-38-77(39-53-87)29-25-21-17-13-4)83-47-65-99-101(71-83)106-100-70-82(79-42-54-84(55-43-79)102(7,8)9)46-64-98(100)105(99)89-58-56-88(57-59-89)103(85-48-34-75(35-49-85)27-23-19-15-11-2)94-66-72(5)30-60-90(94)91-61-31-73(6)67-95(91)103/h30-71H,10-29H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1389.02 g/mol, XLogP of 29.39, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58556195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).