4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine

C61H40N2O — CID 176795080

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C61H40N2O/c1-61(2)52-28-14-26-48(57(52)51-34-39-19-6-7-20-40(39)35-53(51)61)45-32-33-47(43-23-11-10-22-42(43)45)55-36-54(62-60(63-55)38-17-4-3-5-18-38)46-25-13-12-24-44(46)49-27-15-29-56-58(49)50-31-30-37-16-8-9-21-41(37)59(50)64-56/h3-36H,1-2H3
InChIKeyPSHRIYSCKIUNRT-UHFFFAOYSA-N
MW817.00 g/mol
LogP16.48
Rot. Bonds5

About 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine (PubChem CID 176795080) has the molecular formula C61H40N2O and a molecular weight of 817.00 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine
PubChem CID176795080
Molecular FormulaC61H40N2O
Molecular Weight817.00 g/mol
Exact Mass816.31
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C61H40N2O/c1-61(2)52-28-14-26-48(57(52)51-34-39-19-6-7-20-40(39)35-53(51)61)45-32-33-47(43-23-11-10-22-42(43)45)55-36-54(62-60(63-55)38-17-4-3-5-18-38)46-25-13-12-24-44(46)49-27-15-29-56-58(49)50-31-30-37-16-8-9-21-41(37)59(50)64-56/h3-36H,1-2H3
InChIKeyPSHRIYSCKIUNRT-UHFFFAOYSA-N
XLogP16.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
CID 176795010
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-dibenzofuran-3-yl-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794212
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
CID 176794901
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176793675
4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
4-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
CID 176793492

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine (CID 176795080) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine?
The InChIKey is PSHRIYSCKIUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2O/c1-61(2)52-28-14-26-48(57(52)51-34-39-19-6-7-20-40(39)35-53(51)61)45-32-33-47(43-23-11-10-22-42(43)45)55-36-54(62-60(63-55)38-17-4-3-5-18-38)46-25-13-12-24-44(46)49-27-15-29-56-58(49)50-31-30-37-16-8-9-21-41(37)59(50)64-56/h3-36H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine has a molecular weight of 817.00 g/mol, XLogP of 16.48, 5 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)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 176795080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).