4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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

C56H36N2O3 — CID 153474744

IUPAC4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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
SMILESC1=CC2Oc3ccc(N(c4ccccc4)c4cc5c6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)c7ccccc7c6oc5c5ccccc45)cc3C2C=C1
InChIInChI=1S/C56H36N2O3/c1-3-15-35(16-4-1)57(37-27-29-53-45(31-37)41-21-11-13-25-51(41)59-53)49-33-47-48-34-50(40-20-8-10-24-44(40)56(48)61-55(47)43-23-9-7-19-39(43)49)58(36-17-5-2-6-18-36)38-28-30-54-46(32-38)42-22-12-14-26-52(42)60-54/h1-34,41,51H
InChIKeyOUYDNJDAEDFMKQ-UHFFFAOYSA-N
MW784.92 g/mol
LogP15.70
Rot. Bonds6

About 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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

4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 (PubChem CID 153474744) has the molecular formula C56H36N2O3 and a molecular weight of 784.92 g/mol. Its IUPAC name is 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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.

Molecular Properties

Compound Name4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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
PubChem CID153474744
Molecular FormulaC56H36N2O3
Molecular Weight784.92 g/mol
Exact Mass784.27
IUPAC Name4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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
SMILESC1=CC2Oc3ccc(N(c4ccccc4)c4cc5c6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)c7ccccc7c6oc5c5ccccc45)cc3C2C=C1
InChIInChI=1S/C56H36N2O3/c1-3-15-35(16-4-1)57(37-27-29-53-45(31-37)41-21-11-13-25-51(41)59-53)49-33-47-48-34-50(40-20-8-10-24-44(40)56(48)61-55(47)43-23-9-7-19-39(43)49)58(36-17-5-2-6-18-36)38-28-30-54-46(32-38)42-22-12-14-26-52(42)60-54/h1-34,41,51H
InChIKeyOUYDNJDAEDFMKQ-UHFFFAOYSA-N
XLogP15.70
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 with MolForge

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Related Compounds

N,N-diphenyldibenzofuran-2-amine
CID 58038469
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997
N-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 90262621
2-N,8-N-diphenyl-8-N-[4-(N-phenylanilino)naphthalen-1-yl]-2-N-[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 145264526
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
8-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 167143670
21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 167065669
N-[4-[5-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]phenyl]-N-phenyldibenzofuran-2-amine
CID 167143301
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
N-[4-[4-(5a,9a-dihydrodibenzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129301089
13-N,21-N-di(dibenzofuran-2-yl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 146376635

Frequently Asked Questions

What is the IUPAC name of 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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?
The IUPAC name of 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 153474744) is 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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.
What is the SMILES notation for 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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?
The canonical SMILES for 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 is C1=CC2Oc3ccc(N(c4ccccc4)c4cc5c6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)c7ccccc7c6oc5c5ccccc45)cc3C2C=C1.
What is the InChIKey of 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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?
The InChIKey is OUYDNJDAEDFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O3/c1-3-15-35(16-4-1)57(37-27-29-53-45(31-37)41-21-11-13-25-51(41)59-53)49-33-47-48-34-50(40-20-8-10-24-44(40)56(48)61-55(47)43-23-9-7-19-39(43)49)58(36-17-5-2-6-18-36)38-28-30-54-46(32-38)42-22-12-14-26-52(42)60-54/h1-34,41,51H.
What are the key properties of 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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?
4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 has a molecular weight of 784.92 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5a,9a-dihydrodibenzofuran-2-yl)-20-N-dibenzofuran-2-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 is sourced from PubChem (CID 153474744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).