9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

C56H50N2O — CID 90263014

IUPAC9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(C6CCCCC6)cc5)c5ccccc5c43)c3ccccc23)cc1
InChIInChI=1S/C56H50N2O/c1-5-17-39(18-6-1)41-29-33-45(34-30-41)57(43-21-9-3-10-22-43)52-37-51-55-49-27-15-13-25-47(49)53(38-54(55)59-56(51)50-28-16-14-26-48(50)52)58(44-23-11-4-12-24-44)46-35-31-42(32-36-46)40-19-7-2-8-20-40/h3-4,9-16,21-40H,1-2,5-8,17-20H2
InChIKeyMJCFZAPTKXEZFO-UHFFFAOYSA-N
MW767.03 g/mol
LogP16.93
Rot. Bonds8

About 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (PubChem CID 90263014) has the molecular formula C56H50N2O and a molecular weight of 767.03 g/mol. Its IUPAC name is 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

Molecular Properties

Compound Name9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
PubChem CID90263014
Molecular FormulaC56H50N2O
Molecular Weight767.03 g/mol
Exact Mass766.39
IUPAC Name9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(C6CCCCC6)cc5)c5ccccc5c43)c3ccccc23)cc1
InChIInChI=1S/C56H50N2O/c1-5-17-39(18-6-1)41-29-33-45(34-30-41)57(43-21-9-3-10-22-43)52-37-51-55-49-27-15-13-25-47(49)53(38-54(55)59-56(51)50-28-16-14-26-48(50)52)58(44-23-11-4-12-24-44)46-35-31-42(32-36-46)40-19-7-2-8-20-40/h3-4,9-16,21-40H,1-2,5-8,17-20H2
InChIKeyMJCFZAPTKXEZFO-UHFFFAOYSA-N
XLogP16.93
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine with MolForge

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Related Compounds

9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-oxapentacyclo[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 90263250
9-N,20-N-bis(6-cyclopentyldibenzofuran-4-yl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263048
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
CID 160713603
CID 160713603
9-N,9-N,15-N,15-N-tetrakis(4-cyclohexylphenyl)-12,12-bis(trimethylsilyl)pentacyclo[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 140738174
5-N,9-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N-(3-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262741
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-(4-cyclohexylphenyl)-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-amine
CID 137494409
4-N,20-N-bis(6-cyclopentyldibenzofuran-4-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263193
17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
CID 164758722
N,N-diphenyl-7-[2-(N-phenylanilino)phenyl]naphtho[1,2-b][1]benzofuran-5-amine
CID 155423471
2-(N-(4-cyclohexylphenyl)anilino)phenol
CID 22356901

Frequently Asked Questions

What is the IUPAC name of 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The IUPAC name of 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (CID 90263014) is 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.
What is the SMILES notation for 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The canonical SMILES for 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(C6CCCCC6)cc5)c5ccccc5c43)c3ccccc23)cc1.
What is the InChIKey of 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The InChIKey is MJCFZAPTKXEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2O/c1-5-17-39(18-6-1)41-29-33-45(34-30-41)57(43-21-9-3-10-22-43)52-37-51-55-49-27-15-13-25-47(49)53(38-54(55)59-56(51)50-28-16-14-26-48(50)52)58(44-23-11-4-12-24-44)46-35-31-42(32-36-46)40-19-7-2-8-20-40/h3-4,9-16,21-40H,1-2,5-8,17-20H2.
What are the key properties of 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine has a molecular weight of 767.03 g/mol, XLogP of 16.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is sourced from PubChem (CID 90263014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).