N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine

C55H34N2OS — CID 176631441

IUPACN-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)cc2)cc1
InChIInChI=1S/C55H34N2OS/c1-3-11-35(12-4-1)36-23-28-42(29-24-36)57(43-16-9-15-40(33-43)41-27-32-51-47(34-41)45-17-7-8-20-50(45)59-51)49-19-10-18-46-44(49)30-25-37-21-22-38-26-31-48-54(53(38)52(37)46)58-55(56-48)39-13-5-2-6-14-39/h1-34H
InChIKeyAGQHUJWCGCFOOT-UHFFFAOYSA-N
MW770.96 g/mol
LogP16.13
Rot. Bonds6

About N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine

N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine (PubChem CID 176631441) has the molecular formula C55H34N2OS and a molecular weight of 770.96 g/mol. Its IUPAC name is N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
PubChem CID176631441
Molecular FormulaC55H34N2OS
Molecular Weight770.96 g/mol
Exact Mass770.24
IUPAC NameN-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)cc2)cc1
InChIInChI=1S/C55H34N2OS/c1-3-11-35(12-4-1)36-23-28-42(29-24-36)57(43-16-9-15-40(33-43)41-27-32-51-47(34-41)45-17-7-8-20-50(45)59-51)49-19-10-18-46-44(49)30-25-37-21-22-38-26-31-48-54(53(38)52(37)46)58-55(56-48)39-13-5-2-6-14-39/h1-34H
InChIKeyAGQHUJWCGCFOOT-UHFFFAOYSA-N
XLogP16.13
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine with MolForge

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Related Compounds

N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 174324049
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N-(3-naphthalen-2-ylphenyl)-5-phenyl-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631307
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631678
N-(3-phenylphenyl)-N-[3-[2-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-yl]phenyl]dibenzothiophen-1-amine
CID 171410312
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
CID 171416971
N-dibenzothiophen-3-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631395
7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
CID 171417030
N-dibenzothiophen-3-yl-N-naphthalen-1-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 171607668
N-dibenzofuran-2-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631630
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167123703

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine (CID 176631441) is N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine.
What is the SMILES notation for N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The canonical SMILES for N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)cc2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The InChIKey is AGQHUJWCGCFOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2OS/c1-3-11-35(12-4-1)36-23-28-42(29-24-36)57(43-16-9-15-40(33-43)41-27-32-51-47(34-41)45-17-7-8-20-50(45)59-51)49-19-10-18-46-44(49)30-25-37-21-22-38-26-31-48-54(53(38)52(37)46)58-55(56-48)39-13-5-2-6-14-39/h1-34H.
What are the key properties of N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine has a molecular weight of 770.96 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine is sourced from PubChem (CID 176631441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).