(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine

C78H61F2N3O — CID 146605464

IUPAC(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)c(F)c2)c2ccc3c(c2)[C@@](c2ccccc2)(c2ccc4ccncc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(-c5ccccc5)c(F)c4)c4c(oc5ccccc54)c2-3)cc1
InChIInChI=1S/C78H61F2N3O/c1-76(2,3)54-28-32-58(33-29-54)82(61-36-39-63(69(79)46-61)51-18-10-7-11-19-51)60-38-41-65-67(45-60)78(56-22-14-9-15-23-56,57-27-26-50-42-43-81-49-53(50)44-57)68-48-71(74-66-24-16-17-25-72(66)84-75(74)73(65)68)83(59-34-30-55(31-35-59)77(4,5)6)62-37-40-64(70(80)47-62)52-20-12-8-13-21-52/h7-49H,1-6H3/t78-/m1/s1
InChIKeyVLLAYUWETSUBJE-SPYUDJHNSA-N
MW1094.36 g/mol
LogP21.64
Rot. Bonds10

About (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine

(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine (PubChem CID 146605464) has the molecular formula C78H61F2N3O and a molecular weight of 1094.36 g/mol. Its IUPAC name is (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine.

Molecular Properties

Compound Name(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
PubChem CID146605464
Molecular FormulaC78H61F2N3O
Molecular Weight1094.36 g/mol
Exact Mass1093.48
IUPAC Name(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)c(F)c2)c2ccc3c(c2)[C@@](c2ccccc2)(c2ccc4ccncc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(-c5ccccc5)c(F)c4)c4c(oc5ccccc54)c2-3)cc1
InChIInChI=1S/C78H61F2N3O/c1-76(2,3)54-28-32-58(33-29-54)82(61-36-39-63(69(79)46-61)51-18-10-7-11-19-51)60-38-41-65-67(45-60)78(56-22-14-9-15-23-56,57-27-26-50-42-43-81-49-53(50)44-57)68-48-71(74-66-24-16-17-25-72(66)84-75(74)73(65)68)83(59-34-30-55(31-35-59)77(4,5)6)62-37-40-64(70(80)47-62)52-20-12-8-13-21-52/h7-49H,1-6H3/t78-/m1/s1
InChIKeyVLLAYUWETSUBJE-SPYUDJHNSA-N
XLogP21.64
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.36
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The IUPAC name of (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine (CID 146605464) is (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine.
What is the SMILES notation for (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The canonical SMILES for (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)c(F)c2)c2ccc3c(c2)[C@@](c2ccccc2)(c2ccc4ccncc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(-c5ccccc5)c(F)c4)c4c(oc5ccccc54)c2-3)cc1.
What is the InChIKey of (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The InChIKey is VLLAYUWETSUBJE-SPYUDJHNSA-N. The full InChI is InChI=1S/C78H61F2N3O/c1-76(2,3)54-28-32-58(33-29-54)82(61-36-39-63(69(79)46-61)51-18-10-7-11-19-51)60-38-41-65-67(45-60)78(56-22-14-9-15-23-56,57-27-26-50-42-43-81-49-53(50)44-57)68-48-71(74-66-24-16-17-25-72(66)84-75(74)73(65)68)83(59-34-30-55(31-35-59)77(4,5)6)62-37-40-64(70(80)47-62)52-20-12-8-13-21-52/h7-49H,1-6H3/t78-/m1/s1.
What are the key properties of (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
(7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine has a molecular weight of 1094.36 g/mol, XLogP of 21.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-fluoro-4-phenylphenyl)-7-isoquinolin-7-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 146605464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).