2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine

C46H28N2O — CID 118503439

IUPAC2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1
InChIInChI=1S/C46H28N2O/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)45-36-21-11-9-19-34(36)44(35-20-10-12-22-37(35)45)33-23-24-42-38(26-33)39-25-31-17-7-8-18-32(31)27-43(39)49-42/h1-28H
InChIKeyJIQHPQVYUOUPQT-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.50
Rot. Bonds4

About 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine

2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine (PubChem CID 118503439) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine
PubChem CID118503439
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1
InChIInChI=1S/C46H28N2O/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)45-36-21-11-9-19-34(36)44(35-20-10-12-22-37(35)45)33-23-24-42-38(26-33)39-25-31-17-7-8-18-32(31)27-43(39)49-42/h1-28H
InChIKeyJIQHPQVYUOUPQT-UHFFFAOYSA-N
XLogP12.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 165025337
CID 165025337
2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 90433458
2-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 90433351
2-(4-naphtho[2,3-b][1]benzofuran-2-ylnaphthalen-1-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 174246012
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986
2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 160681067
2-(2-naphthalen-2-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402714
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757
5-(10-dibenzofuran-2-ylanthracen-9-yl)-2-naphtho[2,3-b][1]benzofuran-2-ylpyridine
CID 134531262
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-2,6-diphenylpyrimidine
CID 154600192

Frequently Asked Questions

What is the IUPAC name of 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine (CID 118503439) is 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine?
The InChIKey is JIQHPQVYUOUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)45-36-21-11-9-19-34(36)44(35-20-10-12-22-37(35)45)33-23-24-42-38(26-33)39-25-31-17-7-8-18-32(31)27-43(39)49-42/h1-28H.
What are the key properties of 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine?
2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 118503439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).