7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline

C48H33N3 — CID 168779950

IUPAC7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccncc6c5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C48H33N3/c1-48(2)43-21-18-34(26-41(43)42-25-32-12-6-7-13-33(32)27-44(42)48)37-19-20-40(39-15-9-8-14-38(37)39)47-50-45(31-10-4-3-5-11-31)28-46(51-47)35-17-16-30-22-23-49-29-36(30)24-35/h3-29H,1-2H3
InChIKeyYNYIBKZXQISUHT-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.31
Rot. Bonds4

About 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline

7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline (PubChem CID 168779950) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline
PubChem CID168779950
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccncc6c5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C48H33N3/c1-48(2)43-21-18-34(26-41(43)42-25-32-12-6-7-13-33(32)27-44(42)48)37-19-20-40(39-15-9-8-14-38(37)39)47-50-45(31-10-4-3-5-11-31)28-46(51-47)35-17-16-30-22-23-49-29-36(30)24-35/h3-29H,1-2H3
InChIKeyYNYIBKZXQISUHT-UHFFFAOYSA-N
XLogP12.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168778998
4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168777122
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779483
2-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779793
2-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-(3-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168778076
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168779638
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779834
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 168779406
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-pyridin-3-ylpyrimidine
CID 168777020

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline?
The IUPAC name of 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline (CID 168779950) is 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline?
The canonical SMILES for 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline is CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccncc6c5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline?
The InChIKey is YNYIBKZXQISUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)43-21-18-34(26-41(43)42-25-32-12-6-7-13-33(32)27-44(42)48)37-19-20-40(39-15-9-8-14-38(37)39)47-50-45(31-10-4-3-5-11-31)28-46(51-47)35-17-16-30-22-23-49-29-36(30)24-35/h3-29H,1-2H3.
What are the key properties of 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline?
7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 168779950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).