2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole

C51H31NO — CID 164840377

IUPAC2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccc8oc(-c9ccccc9)nc8c76)c5)c5ccccc45)c3c2)cc1
InChIInChI=1S/C51H31NO/c1-3-12-32(13-4-1)36-24-22-33-16-11-21-44(45(33)31-36)49-42-19-9-7-17-40(42)47(41-18-8-10-20-43(41)49)38-26-28-39-37(30-38)25-23-34-27-29-46-50(48(34)39)52-51(53-46)35-14-5-2-6-15-35/h1-31H
InChIKeyQTSIGCIJTPIVTO-UHFFFAOYSA-N
MW673.82 g/mol
LogP14.26
Rot. Bonds4

About 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole

2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole (PubChem CID 164840377) has the molecular formula C51H31NO and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole
PubChem CID164840377
Molecular FormulaC51H31NO
Molecular Weight673.82 g/mol
Exact Mass673.24
IUPAC Name2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccc8oc(-c9ccccc9)nc8c76)c5)c5ccccc45)c3c2)cc1
InChIInChI=1S/C51H31NO/c1-3-12-32(13-4-1)36-24-22-33-16-11-21-44(45(33)31-36)49-42-19-9-7-17-40(42)47(41-18-8-10-20-43(41)49)38-26-28-39-37(30-38)25-23-34-27-29-46-50(48(34)39)52-51(53-46)35-14-5-2-6-15-35/h1-31H
InChIKeyQTSIGCIJTPIVTO-UHFFFAOYSA-N
XLogP14.26
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-(10-dibenzofuran-3-ylanthracen-9-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;10-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[1,2-e][1,3]benzoxazole;2-phenyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 165013690
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086299
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164955263
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 164840414
9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 164840439
9-(7-phenylnaphthalen-1-yl)-10-(7-phenylnaphthalen-2-yl)anthracene
CID 156677112
deuterium monohydride;2-[10-(7-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;2-[10-[6-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran;2-[10-[7-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 163644950
2-phenyl-7-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;3-phenyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 161333068
2-phenyl-6-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 164758438
9-phenanthren-4-yl-10-[6-(4-phenylphenyl)naphthalen-2-yl]anthracene
CID 58194550
18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085945
2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164840376

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole (CID 164840377) is 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole is c1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccc8oc(-c9ccccc9)nc8c76)c5)c5ccccc45)c3c2)cc1.
What is the InChIKey of 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The InChIKey is QTSIGCIJTPIVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NO/c1-3-12-32(13-4-1)36-24-22-33-16-11-21-44(45(33)31-36)49-42-19-9-7-17-40(42)47(41-18-8-10-20-43(41)49)38-26-28-39-37(30-38)25-23-34-27-29-46-50(48(34)39)52-51(53-46)35-14-5-2-6-15-35/h1-31H.
What are the key properties of 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole?
2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole has a molecular weight of 673.82 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 164840377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).