5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C50H30O — CID 134487627

IUPAC5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C50H30O/c1-2-14-34-33(13-1)29-44(36-16-4-3-15-35(34)36)31-25-27-32(28-26-31)48-39-19-6-8-21-41(39)49(42-22-9-7-20-40(42)48)45-30-46-38-18-11-12-24-47(38)51-50(46)43-23-10-5-17-37(43)45/h1-30H
InChIKeyCSFLENXFTWCIHK-UHFFFAOYSA-N
MW646.79 g/mol
LogP14.35
Rot. Bonds3

About 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 134487627) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID134487627
Molecular FormulaC50H30O
Molecular Weight646.79 g/mol
Exact Mass646.23
IUPAC Name5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C50H30O/c1-2-14-34-33(13-1)29-44(36-16-4-3-15-35(34)36)31-25-27-32(28-26-31)48-39-19-6-8-21-41(39)49(42-22-9-7-20-40(42)48)45-30-46-38-18-11-12-24-47(38)51-50(46)43-23-10-5-17-37(43)45/h1-30H
InChIKeyCSFLENXFTWCIHK-UHFFFAOYSA-N
XLogP14.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
CID 88568889
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
CID 122425870
3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran
CID 155334308
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 88568856
5-[4-(4-methylphenyl)phenyl]naphtho[1,2-b][1]benzofuran
CID 118887094
4-(3-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 58323221
16-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185384
21-phenanthren-9-yl-14-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 130208112
16-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185277
9-naphthalen-1-yl-10-[4-(6-phenylnaphthalen-2-yl)phenyl]anthracene;9-[6-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-10-phenylanthracene;4-(10-phenylanthracen-9-yl)dibenzofuran;4-[3-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]dibenzofuran
CID 165012926
9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487932

Frequently Asked Questions

What is the IUPAC name of 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 134487627) is 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1ccc2c(c1)cc(-c1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc1)c1ccccc12.
What is the InChIKey of 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is CSFLENXFTWCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-14-34-33(13-1)29-44(36-16-4-3-15-35(34)36)31-25-27-32(28-26-31)48-39-19-6-8-21-41(39)49(42-22-9-7-20-40(42)48)45-30-46-38-18-11-12-24-47(38)51-50(46)43-23-10-5-17-37(43)45/h1-30H.
What are the key properties of 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 134487627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).