2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine

C77H58N2O8S4 — CID 90057855

IUPAC2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCc1sc(-c2ccc(N(c3ccc(-c4sc(C)c5c4OCCO5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6sc(C)c7c6OCCO7)cc5)c5ccc(-c6sc(C)c7c6OCCO7)cc5)ccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C77H58N2O8S4/c1-43-65-69(84-37-33-80-65)73(88-43)47-13-21-51(22-14-47)78(52-23-15-48(16-24-52)74-70-66(44(2)89-74)81-34-38-85-70)55-29-31-59-60-32-30-56(42-64(60)77(63(59)41-55)61-11-7-5-9-57(61)58-10-6-8-12-62(58)77)79(53-25-17-49(18-26-53)75-71-67(45(3)90-75)82-35-39-86-71)54-27-19-50(20-28-54)76-72-68(46(4)91-76)83-36-40-87-72/h5-32,41-42H,33-40H2,1-4H3
InChIKeyWBWYSKFCAVXFTB-UHFFFAOYSA-N
MW1267.58 g/mol
LogP20.20
Rot. Bonds10

About 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine

2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 90057855) has the molecular formula C77H58N2O8S4 and a molecular weight of 1267.58 g/mol. Its IUPAC name is 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

Compound Name2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
PubChem CID90057855
Molecular FormulaC77H58N2O8S4
Molecular Weight1267.58 g/mol
Exact Mass1266.31
IUPAC Name2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCc1sc(-c2ccc(N(c3ccc(-c4sc(C)c5c4OCCO5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6sc(C)c7c6OCCO7)cc5)c5ccc(-c6sc(C)c7c6OCCO7)cc5)ccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C77H58N2O8S4/c1-43-65-69(84-37-33-80-65)73(88-43)47-13-21-51(22-14-47)78(52-23-15-48(16-24-52)74-70-66(44(2)89-74)81-34-38-85-70)55-29-31-59-60-32-30-56(42-64(60)77(63(59)41-55)61-11-7-5-9-57(61)58-10-6-8-12-62(58)77)79(53-25-17-49(18-26-53)75-71-67(45(3)90-75)82-35-39-86-71)54-27-19-50(20-28-54)76-72-68(46(4)91-76)83-36-40-87-72/h5-32,41-42H,33-40H2,1-4H3
InChIKeyWBWYSKFCAVXFTB-UHFFFAOYSA-N
XLogP20.20
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.58
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine with MolForge

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Related Compounds

9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluorene-2,7-diamine
CID 90057824
2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 90057821
9,9-diphenyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine;9,9-diphenyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;N-(2,4-diphenylphenyl)-9,9-dimethyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluoren-2-amine
CID 157208822
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298633
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475877
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
2-N'-[4-(3-methylphenyl)phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 170019632

Frequently Asked Questions

What is the IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine (CID 90057855) is 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine.
What is the SMILES notation for 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The canonical SMILES for 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine is Cc1sc(-c2ccc(N(c3ccc(-c4sc(C)c5c4OCCO5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6sc(C)c7c6OCCO7)cc5)c5ccc(-c6sc(C)c7c6OCCO7)cc5)ccc3-4)cc2)c2c1OCCO2.
What is the InChIKey of 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The InChIKey is WBWYSKFCAVXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H58N2O8S4/c1-43-65-69(84-37-33-80-65)73(88-43)47-13-21-51(22-14-47)78(52-23-15-48(16-24-52)74-70-66(44(2)89-74)81-34-38-85-70)55-29-31-59-60-32-30-56(42-64(60)77(63(59)41-55)61-11-7-5-9-57(61)58-10-6-8-12-62(58)77)79(53-25-17-49(18-26-53)75-71-67(45(3)90-75)82-35-39-86-71)54-27-19-50(20-28-54)76-72-68(46(4)91-76)83-36-40-87-72/h5-32,41-42H,33-40H2,1-4H3.
What are the key properties of 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?
2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 1267.58 g/mol, XLogP of 20.20, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 90057855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).