2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

C38H23NO2 — CID 170779671

IUPAC2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c5c([2H])c(N(c6ccccc6)c6ccc7oc8ccccc8c7c6)c([2H])c([2H])c5c4c([2H])c32)c1[2H]
InChIInChI=1S/C38H23NO2/c1-2-8-26(9-3-1)39(28-17-19-37-33(22-28)30-10-4-6-12-35(30)40-37)27-16-18-29-24(20-27)14-15-25-21-38-34(23-32(25)29)31-11-5-7-13-36(31)41-38/h1-23H/i5D,7D,11D,13D,14D,15D,16D,18D,20D,21D,23D
InChIKeyKDXWNBDZEZADSX-RWZHUOTESA-N
MW536.67 g/mol
LogP11.26
Rot. Bonds3

About 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (PubChem CID 170779671) has the molecular formula C38H23NO2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound Name2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
PubChem CID170779671
Molecular FormulaC38H23NO2
Molecular Weight536.67 g/mol
Exact Mass536.24
IUPAC Name2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c5c([2H])c(N(c6ccccc6)c6ccc7oc8ccccc8c7c6)c([2H])c([2H])c5c4c([2H])c32)c1[2H]
InChIInChI=1S/C38H23NO2/c1-2-8-26(9-3-1)39(28-17-19-37-33(22-28)30-10-4-6-12-35(30)40-37)27-16-18-29-24(20-27)14-15-25-21-38-34(23-32(25)29)31-11-5-7-13-36(31)41-38/h1-23H/i5D,7D,11D,13D,14D,15D,16D,18D,20D,21D,23D
InChIKeyKDXWNBDZEZADSX-RWZHUOTESA-N
XLogP11.26
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine with MolForge

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Related Compounds

2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779309
N,N-diphenyldibenzofuran-2-amine
CID 58038469
1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 164832100
1,2,3,4,5,6,7,8,10-nonadeuterio-N-[9-(4-naphthalen-2-ylphenyl)dibenzofuran-2-yl]-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 166055364
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-phenylaniline
CID 140891985
2-N-dibenzofuran-2-yl-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791616
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451079
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
6-N,17-N-di(dibenzofuran-2-yl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032207

Frequently Asked Questions

What is the IUPAC name of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The IUPAC name of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (CID 170779671) is 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c5c([2H])c(N(c6ccccc6)c6ccc7oc8ccccc8c7c6)c([2H])c([2H])c5c4c([2H])c32)c1[2H].
What is the InChIKey of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The InChIKey is KDXWNBDZEZADSX-RWZHUOTESA-N. The full InChI is InChI=1S/C38H23NO2/c1-2-8-26(9-3-1)39(28-17-19-37-33(22-28)30-10-4-6-12-35(30)40-37)27-16-18-29-24(20-27)14-15-25-21-38-34(23-32(25)29)31-11-5-7-13-36(31)41-38/h1-23H/i5D,7D,11D,13D,14D,15D,16D,18D,20D,21D,23D.
What are the key properties of 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine has a molecular weight of 536.67 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7,8,12,14,15,17,19,20-undecadeuterio-N-dibenzofuran-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 170779671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).