3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine

C79H85N3O — CID 88891986

IUPAC3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine
SMILESCCCCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C(C)(CC)C(CC)(CCC)N(c3ccccc3)c3ccc4c(c3)Oc3cc(N(c5ccccc5)C(C)(CC)CCC)ccc3N4c3ccccc3)ccc1-2
InChIInChI=1S/C79H85N3O/c1-11-17-51-75(7,8)56-41-45-65-66-46-42-57(53-70(66)79(69(65)52-56)67-39-29-27-37-63(67)64-38-28-30-40-68(64)79)77(10,15-5)78(16-6,50-13-3)82(60-35-25-20-26-36-60)62-44-48-72-74(55-62)83-73-54-61(43-47-71(73)80(72)58-31-21-18-22-32-58)81(59-33-23-19-24-34-59)76(9,14-4)49-12-2/h18-48,52-55H,11-17,49-51H2,1-10H3
InChIKeyHFHTZIQGBTXNRY-UHFFFAOYSA-N
MW1092.57 g/mol
LogP22.64
Rot. Bonds20

About 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine

3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine (PubChem CID 88891986) has the molecular formula C79H85N3O and a molecular weight of 1092.57 g/mol. Its IUPAC name is 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine.

Molecular Properties

Compound Name3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine
PubChem CID88891986
Molecular FormulaC79H85N3O
Molecular Weight1092.57 g/mol
Exact Mass1091.67
IUPAC Name3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine
SMILESCCCCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C(C)(CC)C(CC)(CCC)N(c3ccccc3)c3ccc4c(c3)Oc3cc(N(c5ccccc5)C(C)(CC)CCC)ccc3N4c3ccccc3)ccc1-2
InChIInChI=1S/C79H85N3O/c1-11-17-51-75(7,8)56-41-45-65-66-46-42-57(53-70(66)79(69(65)52-56)67-39-29-27-37-63(67)64-38-28-30-40-68(64)79)77(10,15-5)78(16-6,50-13-3)82(60-35-25-20-26-36-60)62-44-48-72-74(55-62)83-73-54-61(43-47-71(73)80(72)58-31-21-18-22-32-58)81(59-33-23-19-24-34-59)76(9,14-4)49-12-2/h18-48,52-55H,11-17,49-51H2,1-10H3
InChIKeyHFHTZIQGBTXNRY-UHFFFAOYSA-N
XLogP22.64
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.57
LogP ≤ 522.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine with MolForge

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Related Compounds

3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine
CID 126627534
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-bis(2-methylhexan-2-yl)phenoxazine
CID 145332600
9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine
CID 71010232
2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 143872227
N-(9,9-dimethylfluoren-2-yl)-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309240
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
10,10-dimethyl-N,N,14-triphenylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-21,9'-fluorene]-18-amine
CID 166844469
N-tert-butyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 23150330
N,10-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 135168805
N-(5'-tert-butyl-12',12'-dimethylspiro[fluorene-9,8'-tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaene]-2-yl)-N-phenylspiro[fluorene-9,9'-xanthene]-2-amine
CID 118446636
2-tert-butyl-10-[7'-(2-tert-butyl-9,9-dimethylacridin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-9-ethyl-9-methylacridine
CID 144530914
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine?
The IUPAC name of 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine (CID 88891986) is 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine.
What is the SMILES notation for 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine?
The canonical SMILES for 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine is CCCCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C(C)(CC)C(CC)(CCC)N(c3ccccc3)c3ccc4c(c3)Oc3cc(N(c5ccccc5)C(C)(CC)CCC)ccc3N4c3ccccc3)ccc1-2.
What is the InChIKey of 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine?
The InChIKey is HFHTZIQGBTXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H85N3O/c1-11-17-51-75(7,8)56-41-45-65-66-46-42-57(53-70(66)79(69(65)52-56)67-39-29-27-37-63(67)64-38-28-30-40-68(64)79)77(10,15-5)78(16-6,50-13-3)82(60-35-25-20-26-36-60)62-44-48-72-74(55-62)83-73-54-61(43-47-71(73)80(72)58-31-21-18-22-32-58)81(59-33-23-19-24-34-59)76(9,14-4)49-12-2/h18-48,52-55H,11-17,49-51H2,1-10H3.
What are the key properties of 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine?
3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine has a molecular weight of 1092.57 g/mol, XLogP of 22.64, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-ethyl-3-methyl-3-[7'-(2-methylhexan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]heptan-4-yl]-7-N-(3-methylhexan-3-yl)-3-N,7-N,10-triphenylphenoxazine-3,7-diamine is sourced from PubChem (CID 88891986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).