9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine

C88H59ClN2O2 — CID 163531648

IUPAC9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESClc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4oc5ccccc5c34)cc2)cc1.c1ccc(-c2ccc(Nc3cccc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C44H29NO.C24H17NO.C20H13Cl/c1-2-11-30(12-3-1)31-21-25-34(26-22-31)45(41-18-10-20-43-44(41)39-17-8-9-19-42(39)46-43)35-27-23-32(24-28-35)40-29-33-13-4-5-14-36(33)37-15-6-7-16-38(37)40;1-2-7-17(8-3-1)18-13-15-19(16-14-18)25-21-10-6-12-23-24(21)20-9-4-5-11-22(20)26-23;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-29H;1-16,25H;1-13H
InChIKeyDTMXVIKVBGXCLK-UHFFFAOYSA-N
MW1211.90 g/mol
LogP26.01
Rot. Bonds9

About 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine

9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 163531648) has the molecular formula C88H59ClN2O2 and a molecular weight of 1211.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID163531648
Molecular FormulaC88H59ClN2O2
Molecular Weight1211.90 g/mol
Exact Mass1210.43
IUPAC Name9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESClc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4oc5ccccc5c34)cc2)cc1.c1ccc(-c2ccc(Nc3cccc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C44H29NO.C24H17NO.C20H13Cl/c1-2-11-30(12-3-1)31-21-25-34(26-22-31)45(41-18-10-20-43-44(41)39-17-8-9-19-42(39)46-43)35-27-23-32(24-28-35)40-29-33-13-4-5-14-36(33)37-15-6-7-16-38(37)40;1-2-7-17(8-3-1)18-13-15-19(16-14-18)25-21-10-6-12-23-24(21)20-9-4-5-11-22(20)26-23;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-29H;1-16,25H;1-13H
InChIKeyDTMXVIKVBGXCLK-UHFFFAOYSA-N
XLogP26.01
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.90
LogP ≤ 526.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 163683561
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
N-[4-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
CID 169007542
N-(4-phenanthren-9-ylphenyl)-6-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167397469
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N,2-bis(4-phenylphenyl)aniline
CID 177274685
9-methyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176757417
4-phenanthren-9-yl-N-(4-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069305
N-[4-(6-phenylnaphthalen-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 154605702
N-(4-naphthalen-2-ylphenyl)-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 168789792
N-(2-phenanthren-9-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069853
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170137179
N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 154605463

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine (CID 163531648) is 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine is Clc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4oc5ccccc5c34)cc2)cc1.c1ccc(-c2ccc(Nc3cccc4oc5ccccc5c34)cc2)cc1.
What is the InChIKey of 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is DTMXVIKVBGXCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO.C24H17NO.C20H13Cl/c1-2-11-30(12-3-1)31-21-25-34(26-22-31)45(41-18-10-20-43-44(41)39-17-8-9-19-42(39)46-43)35-27-23-32(24-28-35)40-29-33-13-4-5-14-36(33)37-15-6-7-16-38(37)40;1-2-7-17(8-3-1)18-13-15-19(16-14-18)25-21-10-6-12-23-24(21)20-9-4-5-11-22(20)26-23;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-29H;1-16,25H;1-13H.
What are the key properties of 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine?
9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 1211.90 g/mol, XLogP of 26.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 163531648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).