3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine

C71H83NO4 — CID 58274125

IUPAC3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
SMILESCCCCCCCCOc1ccc(N2c3ccc(C)cc3Oc3cc(-c4ccc5c(c4)C4(c6cc(C)ccc6-5)c5cc(C)c(C)cc5-c5cc(OCCCCCCCC)c(OCCCCCCCC)cc54)ccc32)cc1
InChIInChI=1S/C71H83NO4/c1-8-11-14-17-20-23-38-73-56-32-30-55(31-33-56)72-65-36-27-50(5)42-67(65)76-68-46-54(29-37-66(68)72)53-28-35-58-57-34-26-49(4)41-61(57)71(63(58)45-53)62-44-52(7)51(6)43-59(62)60-47-69(74-39-24-21-18-15-12-9-2)70(48-64(60)71)75-40-25-22-19-16-13-10-3/h26-37,41-48H,8-25,38-40H2,1-7H3
InChIKeyQTQAAFQRSCPCGM-UHFFFAOYSA-N
MW1014.45 g/mol
LogP20.72
Rot. Bonds26

About 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine

3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine (PubChem CID 58274125) has the molecular formula C71H83NO4 and a molecular weight of 1014.45 g/mol. Its IUPAC name is 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine.

Molecular Properties

Compound Name3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
PubChem CID58274125
Molecular FormulaC71H83NO4
Molecular Weight1014.45 g/mol
Exact Mass1013.63
IUPAC Name3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
SMILESCCCCCCCCOc1ccc(N2c3ccc(C)cc3Oc3cc(-c4ccc5c(c4)C4(c6cc(C)ccc6-5)c5cc(C)c(C)cc5-c5cc(OCCCCCCCC)c(OCCCCCCCC)cc54)ccc32)cc1
InChIInChI=1S/C71H83NO4/c1-8-11-14-17-20-23-38-73-56-32-30-55(31-33-56)72-65-36-27-50(5)42-67(65)76-68-46-54(29-37-66(68)72)53-28-35-58-57-34-26-49(4)41-61(57)71(63(58)45-53)62-44-52(7)51(6)43-59(62)60-47-69(74-39-24-21-18-15-12-9-2)70(48-64(60)71)75-40-25-22-19-16-13-10-3/h26-37,41-48H,8-25,38-40H2,1-7H3
InChIKeyQTQAAFQRSCPCGM-UHFFFAOYSA-N
XLogP20.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.45
LogP ≤ 520.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine
CID 58926917
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
2,7-bis[4-(3,7-dihexoxyphenoxazin-10-yl)phenyl]fluoren-9-one
CID 171056051
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-[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
10-(4-octoxyphenyl)phenoxazine
CID 58274116
3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine
CID 89274056
9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
CID 161408851
2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
CID 123632574
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine?
The IUPAC name of 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine (CID 58274125) is 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine.
What is the SMILES notation for 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine?
The canonical SMILES for 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine is CCCCCCCCOc1ccc(N2c3ccc(C)cc3Oc3cc(-c4ccc5c(c4)C4(c6cc(C)ccc6-5)c5cc(C)c(C)cc5-c5cc(OCCCCCCCC)c(OCCCCCCCC)cc54)ccc32)cc1.
What is the InChIKey of 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine?
The InChIKey is QTQAAFQRSCPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H83NO4/c1-8-11-14-17-20-23-38-73-56-32-30-55(31-33-56)72-65-36-27-50(5)42-67(65)76-68-46-54(29-37-66(68)72)53-28-35-58-57-34-26-49(4)41-61(57)71(63(58)45-53)62-44-52(7)51(6)43-59(62)60-47-69(74-39-24-21-18-15-12-9-2)70(48-64(60)71)75-40-25-22-19-16-13-10-3/h26-37,41-48H,8-25,38-40H2,1-7H3.
What are the key properties of 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine?
3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine has a molecular weight of 1014.45 g/mol, XLogP of 20.72, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine is sourced from PubChem (CID 58274125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).