[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol

C78H50N2O5S — CID 170236511

IUPAC[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3cc5c(cc34)oc3cc4c(cc35)oc3cc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5-c5ccccc5C6(C)CS)ccc34)c3ccc4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C78H50N2O5S/c1-77(2)59-18-8-4-16-51(59)75-61(77)20-12-22-63(75)79(43-28-32-67-53(34-43)47-14-6-10-24-65(47)81-67)45-26-30-49-55-38-73-57(40-71(55)83-69(49)36-45)58-41-72-56(39-74(58)85-73)50-31-27-46(37-70(50)84-72)80(44-29-33-68-54(35-44)48-15-7-11-25-66(48)82-68)64-23-13-21-62-76(64)52-17-5-9-19-60(52)78(62,3)42-86/h4-41,86H,42H2,1-3H3
InChIKeyODEAXHZEJTUQTB-UHFFFAOYSA-N
MW1127.33 g/mol
LogP22.65
Rot. Bonds7

About [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol

[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol (PubChem CID 170236511) has the molecular formula C78H50N2O5S and a molecular weight of 1127.33 g/mol. Its IUPAC name is [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol.

Molecular Properties

Compound Name[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol
PubChem CID170236511
Molecular FormulaC78H50N2O5S
Molecular Weight1127.33 g/mol
Exact Mass1126.34
IUPAC Name[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3cc5c(cc34)oc3cc4c(cc35)oc3cc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5-c5ccccc5C6(C)CS)ccc34)c3ccc4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C78H50N2O5S/c1-77(2)59-18-8-4-16-51(59)75-61(77)20-12-22-63(75)79(43-28-32-67-53(34-43)47-14-6-10-24-65(47)81-67)45-26-30-49-55-38-73-57(40-71(55)83-69(49)36-45)58-41-72-56(39-74(58)85-73)50-31-27-46(37-70(50)84-72)80(44-29-33-68-54(35-44)48-15-7-11-25-66(48)82-68)64-23-13-21-62-76(64)52-17-5-9-19-60(52)78(62,3)42-86/h4-41,86H,42H2,1-3H3
InChIKeyODEAXHZEJTUQTB-UHFFFAOYSA-N
XLogP22.65
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.33
LogP ≤ 522.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
N-(9,9-dimethylfluoren-4-yl)-N-phenyldibenzofuran-2-amine
CID 164829370
N-(9,9-dimethylfluoren-4-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 170119768
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 161445585
N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-amine
CID 139568183
N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
CID 170139265
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170535038
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(3,4-diphenylphenyl)dibenzofuran-2-amine
CID 170192619
N-(9,9-dimethylfluoren-4-yl)-N-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)dibenzofuran-3-amine
CID 178036941
N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-2-amine;N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-2-amine
CID 164990095
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(3-phenylphenyl)fluoren-4-amine
CID 170035242

Frequently Asked Questions

What is the IUPAC name of [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol?
The IUPAC name of [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol (CID 170236511) is [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol.
What is the SMILES notation for [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol?
The canonical SMILES for [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol is CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3cc5c(cc34)oc3cc4c(cc35)oc3cc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5-c5ccccc5C6(C)CS)ccc34)c3ccc4oc5ccccc5c4c3)cccc21.
What is the InChIKey of [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol?
The InChIKey is ODEAXHZEJTUQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50N2O5S/c1-77(2)59-18-8-4-16-51(59)75-61(77)20-12-22-63(75)79(43-28-32-67-53(34-43)47-14-6-10-24-65(47)81-67)45-26-30-49-55-38-73-57(40-71(55)83-69(49)36-45)58-41-72-56(39-74(58)85-73)50-31-27-46(37-70(50)84-72)80(44-29-33-68-54(35-44)48-15-7-11-25-66(48)82-68)64-23-13-21-62-76(64)52-17-5-9-19-60(52)78(62,3)42-86/h4-41,86H,42H2,1-3H3.
What are the key properties of [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol?
[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol has a molecular weight of 1127.33 g/mol, XLogP of 22.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol is sourced from PubChem (CID 170236511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).