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

C45H30N2O — CID 176794397

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C45H30N2O/c1-45(2)37-18-10-17-33(43(37)36-22-29-14-6-8-15-30(29)24-38(36)45)40-26-39(46-44(47-40)27-11-4-3-5-12-27)32-19-20-41-34(23-32)35-21-28-13-7-9-16-31(28)25-42(35)48-41/h3-26H,1-2H3
InChIKeyGMNIKXLWVJSYIC-UHFFFAOYSA-N
MW614.75 g/mol
LogP11.99
Rot. Bonds3

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

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine (PubChem CID 176794397) has the molecular formula C45H30N2O and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
PubChem CID176794397
Molecular FormulaC45H30N2O
Molecular Weight614.75 g/mol
Exact Mass614.24
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C45H30N2O/c1-45(2)37-18-10-17-33(43(37)36-22-29-14-6-8-15-30(29)24-38(36)45)40-26-39(46-44(47-40)27-11-4-3-5-12-27)32-19-20-41-34(23-32)35-21-28-13-7-9-16-31(28)25-42(35)48-41/h3-26H,1-2H3
InChIKeyGMNIKXLWVJSYIC-UHFFFAOYSA-N
XLogP11.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenylpyrimidine
CID 176793361
4-dibenzofuran-3-yl-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794212
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)-2-phenylpyrimidine
CID 176795030
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
CID 176793492
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176795349
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176794603
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-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine (CID 176794397) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine?
The InChIKey is GMNIKXLWVJSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O/c1-45(2)37-18-10-17-33(43(37)36-22-29-14-6-8-15-30(29)24-38(36)45)40-26-39(46-44(47-40)27-11-4-3-5-12-27)32-19-20-41-34(23-32)35-21-28-13-7-9-16-31(28)25-42(35)48-41/h3-26H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine has a molecular weight of 614.75 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 176794397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).