4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine

C49H32N2O — CID 170122358

IUPAC4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c5ccccc5c5oc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C49H32N2O/c1-4-14-33(15-5-1)35-24-28-39(29-25-35)51(40-30-26-36(27-31-40)34-16-6-2-7-17-34)44-32-38-20-10-11-21-41(38)45-42-22-12-13-23-43(42)48-47(46(44)45)50-49(52-48)37-18-8-3-9-19-37/h1-32H
InChIKeyCBIGXWNTIMVGII-UHFFFAOYSA-N
MW664.81 g/mol
LogP13.76
Rot. Bonds6

About 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine

4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine (PubChem CID 170122358) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine.

Molecular Properties

Compound Name4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine
PubChem CID170122358
Molecular FormulaC49H32N2O
Molecular Weight664.81 g/mol
Exact Mass664.25
IUPAC Name4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c5ccccc5c5oc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C49H32N2O/c1-4-14-33(15-5-1)35-24-28-39(29-25-35)51(40-30-26-36(27-31-40)34-16-6-2-7-17-34)44-32-38-20-10-11-21-41(38)45-42-22-12-13-23-43(42)48-47(46(44)45)50-49(52-48)37-18-8-3-9-19-37/h1-32H
InChIKeyCBIGXWNTIMVGII-UHFFFAOYSA-N
XLogP13.76
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine with MolForge

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Related Compounds

N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-4-amine
CID 170023425
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
CID 170122266
N-(4-naphthalen-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-18-amine
CID 176631252
N-naphthalen-2-yl-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)naphthalen-2-amine
CID 171747678
N-dibenzofuran-2-yl-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-18-amine
CID 170122319
N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122328
N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 177089709
N,N-diphenyl-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]oxazol-5-amine
CID 171747533
3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747409
2-phenyl-N-(1-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-7-amine
CID 170424966
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-6-amine
CID 177119663

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine?
The IUPAC name of 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine (CID 170122358) is 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine.
What is the SMILES notation for 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine?
The canonical SMILES for 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c5ccccc5c5oc(-c6ccccc6)nc5c34)cc2)cc1.
What is the InChIKey of 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine?
The InChIKey is CBIGXWNTIMVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-4-14-33(15-5-1)35-24-28-39(29-25-35)51(40-30-26-36(27-31-40)34-16-6-2-7-17-34)44-32-38-20-10-11-21-41(38)45-42-22-12-13-23-43(42)48-47(46(44)45)50-49(52-48)37-18-8-3-9-19-37/h1-32H.
What are the key properties of 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine?
4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine has a molecular weight of 664.81 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N,N-bis(4-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaen-21-amine is sourced from PubChem (CID 170122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).