N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine

C49H30N2O2 — CID 176631721

IUPACN-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(-c7ccc(N(c8ccccc8)c8ccc9oc%10ccccc%10c9c8)cc7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C49H30N2O2/c1-3-10-34(11-4-1)49-50-43-28-23-33-19-18-32-22-27-39-38(15-9-16-41(39)46(32)47(33)48(43)53-49)31-20-24-36(25-21-31)51(35-12-5-2-6-13-35)37-26-29-45-42(30-37)40-14-7-8-17-44(40)52-45/h1-30H
InChIKeyWAHXQWRYCBJXBL-UHFFFAOYSA-N
MW678.79 g/mol
LogP13.99
Rot. Bonds5

About N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine

N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine (PubChem CID 176631721) has the molecular formula C49H30N2O2 and a molecular weight of 678.79 g/mol. Its IUPAC name is N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine
PubChem CID176631721
Molecular FormulaC49H30N2O2
Molecular Weight678.79 g/mol
Exact Mass678.23
IUPAC NameN-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(-c7ccc(N(c8ccccc8)c8ccc9oc%10ccccc%10c9c8)cc7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C49H30N2O2/c1-3-10-34(11-4-1)49-50-43-28-23-33-19-18-32-22-27-39-38(15-9-16-41(39)46(32)47(33)48(43)53-49)31-20-24-36(25-21-31)51(35-12-5-2-6-13-35)37-26-29-45-42(30-37)40-14-7-8-17-44(40)52-45/h1-30H
InChIKeyWAHXQWRYCBJXBL-UHFFFAOYSA-N
XLogP13.99
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine with MolForge

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Related Compounds

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-dibenzofuran-2-yl-N-(3-naphthalen-1-ylphenyl)-5-phenyl-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 176631501
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N-dibenzofuran-2-yl-2-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 176851647
N,N-di(dibenzofuran-2-yl)-5-phenyl-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 176631324
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269
N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167123885
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
N-(2-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 174319667
N-(4-dibenzofuran-1-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 176631492
N-(4-dibenzofuran-3-yl-3-phenylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177119511
N-(4-methylphenyl)-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-2-amine
CID 170244607

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine?
The IUPAC name of N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine (CID 176631721) is N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine is c1ccc(-c2nc3ccc4ccc5ccc6c(-c7ccc(N(c8ccccc8)c8ccc9oc%10ccccc%10c9c8)cc7)cccc6c5c4c3o2)cc1.
What is the InChIKey of N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine?
The InChIKey is WAHXQWRYCBJXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2/c1-3-10-34(11-4-1)49-50-43-28-23-33-19-18-32-22-27-39-38(15-9-16-41(39)46(32)47(33)48(43)53-49)31-20-24-36(25-21-31)51(35-12-5-2-6-13-35)37-26-29-45-42(30-37)40-14-7-8-17-44(40)52-45/h1-30H.
What are the key properties of N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine?
N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine has a molecular weight of 678.79 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(5-phenyl-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-yl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 176631721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).