(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

C53H46N2O — CID 170780246

IUPAC(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)[C@@]2(CC3)CCc3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc5oc6ccccc6c5c4)cc32)cc1
InChIInChI=1S/C53H46N2O/c1-4-12-37(13-5-1)38-20-24-43(25-21-38)55(44-28-29-52-48(34-44)47-18-10-11-19-51(47)56-52)46-27-23-40-31-33-53(50(40)36-46)32-30-39-22-26-45(35-49(39)53)54(41-14-6-2-7-15-41)42-16-8-3-9-17-42/h2-3,6-11,14-29,34-37H,1,4-5,12-13,30-33H2/t53-/m1/s1
InChIKeyIGPZNVVKNYAHKC-IONAWPRUSA-N
MW726.96 g/mol
LogP14.75
Rot. Bonds7

About (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (PubChem CID 170780246) has the molecular formula C53H46N2O and a molecular weight of 726.96 g/mol. Its IUPAC name is (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.

Molecular Properties

Compound Name(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
PubChem CID170780246
Molecular FormulaC53H46N2O
Molecular Weight726.96 g/mol
Exact Mass726.36
IUPAC Name(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)[C@@]2(CC3)CCc3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc5oc6ccccc6c5c4)cc32)cc1
InChIInChI=1S/C53H46N2O/c1-4-12-37(13-5-1)38-20-24-43(25-21-38)55(44-28-29-52-48(34-44)47-18-10-11-19-51(47)56-52)46-27-23-40-31-33-53(50(40)36-46)32-30-39-22-26-45(35-49(39)53)54(41-14-6-2-7-15-41)42-16-8-3-9-17-42/h2-3,6-11,14-29,34-37H,1,4-5,12-13,30-33H2/t53-/m1/s1
InChIKeyIGPZNVVKNYAHKC-IONAWPRUSA-N
XLogP14.75
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine with MolForge

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Related Compounds

(3R)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780118
8-cyclohexyl-N-[4-[4-(N-(8-cyclohexyldibenzofuran-2-yl)anilino)phenyl]phenyl]-N-phenyldibenzofuran-2-amine
CID 71126832
(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-(5-methyl-9-phenylcarbazol-3-yl)-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780015
N,N-diphenyldibenzofuran-2-amine
CID 58038469
(3R)-5-N-dibenzofuran-3-yl-5-N,5-N'-diphenyl-5-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780080
2-cyclohexyldibenzofuran
CID 163628573
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-3-yl)-12,12-diphenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90140162
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
(3R)-5-N,5-N-diphenyl-5-N',5-N'-bis(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780267
18-N-[2-(4-cyclohexylphenyl)phenyl]-18-N-dibenzofuran-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404372
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The IUPAC name of (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (CID 170780246) is (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.
What is the SMILES notation for (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The canonical SMILES for (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)[C@@]2(CC3)CCc3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc5oc6ccccc6c5c4)cc32)cc1.
What is the InChIKey of (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The InChIKey is IGPZNVVKNYAHKC-IONAWPRUSA-N. The full InChI is InChI=1S/C53H46N2O/c1-4-12-37(13-5-1)38-20-24-43(25-21-38)55(44-28-29-52-48(34-44)47-18-10-11-19-51(47)56-52)46-27-23-40-31-33-53(50(40)36-46)32-30-39-22-26-45(35-49(39)53)54(41-14-6-2-7-15-41)42-16-8-3-9-17-42/h2-3,6-11,14-29,34-37H,1,4-5,12-13,30-33H2/t53-/m1/s1.
What are the key properties of (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
(3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine has a molecular weight of 726.96 g/mol, XLogP of 14.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-N'-(4-cyclohexylphenyl)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is sourced from PubChem (CID 170780246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).