13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine

C66H39N3O3 — CID 163947940

IUPAC13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3c4cccc5c6c(N(c7ccccc7)c7cccc8c7oc7ccccc78)cc7c8ccccc8oc7c6n(c3c2)c45)cc1
InChIInChI=1S/C66H39N3O3/c1-4-19-40(20-5-1)41-37-54(67(42-21-6-2-7-22-42)52-32-17-28-47-44-25-10-13-34-57(44)70-64(47)52)60-49-30-16-31-50-61-56(39-51-46-27-12-15-36-59(46)72-66(51)63(61)69(62(49)50)55(60)38-41)68(43-23-8-3-9-24-43)53-33-18-29-48-45-26-11-14-35-58(45)71-65(48)53/h1-39H
InChIKeyFUKLOHYKRSKBQL-UHFFFAOYSA-N
MW922.06 g/mol
LogP19.14
Rot. Bonds7

About 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine

13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine (PubChem CID 163947940) has the molecular formula C66H39N3O3 and a molecular weight of 922.06 g/mol. Its IUPAC name is 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine.

Molecular Properties

Compound Name13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine
PubChem CID163947940
Molecular FormulaC66H39N3O3
Molecular Weight922.06 g/mol
Exact Mass921.30
IUPAC Name13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3c4cccc5c6c(N(c7ccccc7)c7cccc8c7oc7ccccc78)cc7c8ccccc8oc7c6n(c3c2)c45)cc1
InChIInChI=1S/C66H39N3O3/c1-4-19-40(20-5-1)41-37-54(67(42-21-6-2-7-22-42)52-32-17-28-47-44-25-10-13-34-57(44)70-64(47)52)60-49-30-16-31-50-61-56(39-51-46-27-12-15-36-59(46)72-66(51)63(61)69(62(49)50)55(60)38-41)68(43-23-8-3-9-24-43)53-33-18-29-48-45-26-11-14-35-58(45)71-65(48)53/h1-39H
InChIKeyFUKLOHYKRSKBQL-UHFFFAOYSA-N
XLogP19.14
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.06
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine with MolForge

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Related Compounds

13-N,21-N-diphenyl-13-N,21-N-bis(3-phenylphenyl)-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 146376626
13-N,21-N-bis(2,4-diphenylphenyl)-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 146375950
13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N-bis(3-methylphenyl)-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 146375962
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
13-N,21-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-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 146376636
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744
10-N,25-N-di(dibenzofuran-3-yl)-10-N,25-N,3,18-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-10,25-diamine;10-N,25-N-di(dibenzofuran-4-yl)-10-N,25-N,3,18-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-10,25-diamine;methane
CID 163462653
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-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126595
N-dibenzofuran-4-yl-N,5-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167403132
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(4-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 160831609
13-N,21-N-bis(6-tert-butyldibenzofuran-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;13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N-bis(4-methylphenyl)-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;13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N-bis(2-methyl-5-phenylphenyl)-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;13-N,21-N-diphenyl-13-N,21-N-bis(6-propan-2-yldibenzofuran-4-yl)-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 158015007

Frequently Asked Questions

What is the IUPAC name of 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine?
The IUPAC name of 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine (CID 163947940) is 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine.
What is the SMILES notation for 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine?
The canonical SMILES for 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine is c1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3c4cccc5c6c(N(c7ccccc7)c7cccc8c7oc7ccccc78)cc7c8ccccc8oc7c6n(c3c2)c45)cc1.
What is the InChIKey of 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine?
The InChIKey is FUKLOHYKRSKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O3/c1-4-19-40(20-5-1)41-37-54(67(42-21-6-2-7-22-42)52-32-17-28-47-44-25-10-13-34-57(44)70-64(47)52)60-49-30-16-31-50-61-56(39-51-46-27-12-15-36-59(46)72-66(51)63(61)69(62(49)50)55(60)38-41)68(43-23-8-3-9-24-43)53-33-18-29-48-45-26-11-14-35-58(45)71-65(48)53/h1-39H.
What are the key properties of 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine?
13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine has a molecular weight of 922.06 g/mol, XLogP of 19.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-N,21-N-di(dibenzofuran-4-yl)-13-N,21-N,23-triphenyl-4-oxa-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15,17,19(26),20(25),21,23-dodecaene-13,21-diamine is sourced from PubChem (CID 163947940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).