N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

C56H33N3O — CID 170280299

IUPACN-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc1)c1ccccc12
InChIInChI=1S/C56H33N3O/c1-2-12-39-35(11-1)31-47(41-14-4-3-13-40(39)41)34-21-23-36(24-22-34)57(37-26-30-54-48(32-37)44-17-7-10-20-53(44)60-54)38-25-29-51-52(33-38)59-50-19-9-6-16-43(50)46-28-27-45-42-15-5-8-18-49(42)58(51)55(45)56(46)59/h1-33H
InChIKeyHETBCSAIKUTMPX-UHFFFAOYSA-N
MW763.90 g/mol
LogP15.59
Rot. Bonds4

About N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (PubChem CID 170280299) has the molecular formula C56H33N3O and a molecular weight of 763.90 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
PubChem CID170280299
Molecular FormulaC56H33N3O
Molecular Weight763.90 g/mol
Exact Mass763.26
IUPAC NameN-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc1)c1ccccc12
InChIInChI=1S/C56H33N3O/c1-2-12-39-35(11-1)31-47(41-14-4-3-13-40(39)41)34-21-23-36(24-22-34)57(37-26-30-54-48(32-37)44-17-7-10-20-53(44)60-54)38-25-29-51-52(33-38)59-50-19-9-6-16-43(50)46-28-27-45-42-15-5-8-18-49(42)58(51)55(45)56(46)59/h1-33H
InChIKeyHETBCSAIKUTMPX-UHFFFAOYSA-N
XLogP15.59
TPSA25.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280241
N-dibenzofuran-2-yl-N-(4-phenylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280230
N-dibenzofuran-1-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280362
N-dibenzofuran-3-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280138
N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280291
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 118179965
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280228
N-[3-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-19-yl)phenyl]-N-phenyldibenzofuran-2-amine
CID 154936811
4-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781618
3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 162770448
N-dibenzofuran-4-yl-N-phenanthren-9-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280416
N-dibenzofuran-3-yl-N-[4-(7-phenylindolo[1,2-a]quinolin-6-yl)phenyl]dibenzofuran-3-amine
CID 146508978

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (CID 170280299) is N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is c1ccc2c(c1)cc(-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc1)c1ccccc12.
What is the InChIKey of N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The InChIKey is HETBCSAIKUTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3O/c1-2-12-39-35(11-1)31-47(41-14-4-3-13-40(39)41)34-21-23-36(24-22-34)57(37-26-30-54-48(32-37)44-17-7-10-20-53(44)60-54)38-25-29-51-52(33-38)59-50-19-9-6-16-43(50)46-28-27-45-42-15-5-8-18-49(42)58(51)55(45)56(46)59/h1-33H.
What are the key properties of N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine has a molecular weight of 763.90 g/mol, XLogP of 15.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is sourced from PubChem (CID 170280299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).