4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine

C51H34N2O — CID 176793492

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6oc7cc8ccccc8cc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C51H34N2O/c1-51(2)42-20-10-18-38(48(42)40-26-34-14-6-8-16-36(34)28-43(40)51)31-22-24-32(25-23-31)44-30-45(53-50(52-44)33-12-4-3-5-13-33)39-19-11-21-46-49(39)41-27-35-15-7-9-17-37(35)29-47(41)54-46/h3-30H,1-2H3
InChIKeyWECAVWNIUKFPCL-UHFFFAOYSA-N
MW690.85 g/mol
LogP13.66
Rot. Bonds4

About 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine (PubChem CID 176793492) has the molecular formula C51H34N2O and a molecular weight of 690.85 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
PubChem CID176793492
Molecular FormulaC51H34N2O
Molecular Weight690.85 g/mol
Exact Mass690.27
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6oc7cc8ccccc8cc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C51H34N2O/c1-51(2)42-20-10-18-38(48(42)40-26-34-14-6-8-16-36(34)28-43(40)51)31-22-24-32(25-23-31)44-30-45(53-50(52-44)33-12-4-3-5-13-33)39-19-11-21-46-49(39)41-27-35-15-7-9-17-37(35)29-47(41)54-46/h3-30H,1-2H3
InChIKeyWECAVWNIUKFPCL-UHFFFAOYSA-N
XLogP13.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenylpyrimidine
CID 176793361
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
CID 176794397
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-yl)phenyl]-2-phenylpyrimidine
CID 176793434
4-dibenzofuran-3-yl-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794212
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(6-naphtho[2,3-b][1]benzofuran-2-ylnaphthalen-2-yl)-2-phenylpyrimidine
CID 176793586
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795036

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine (CID 176793492) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6oc7cc8ccccc8cc7c56)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine?
The InChIKey is WECAVWNIUKFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2O/c1-51(2)42-20-10-18-38(48(42)40-26-34-14-6-8-16-36(34)28-43(40)51)31-22-24-32(25-23-31)44-30-45(53-50(52-44)33-12-4-3-5-13-33)39-19-11-21-46-49(39)41-27-35-15-7-9-17-37(35)29-47(41)54-46/h3-30H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine has a molecular weight of 690.85 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine is sourced from PubChem (CID 176793492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).