7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline

C44H31N3 — CID 168777534

IUPAC7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6ccncc6c5)nc(-c5ccccc5)n4)c4ccccc34)c21
InChIInChI=1S/C44H31N3/c1-44(2)39-18-9-8-15-35(39)38-17-10-16-37(42(38)44)34-21-22-36(33-14-7-6-13-32(33)34)41-26-40(46-43(47-41)29-11-4-3-5-12-29)30-20-19-28-23-24-45-27-31(28)25-30/h3-27H,1-2H3
InChIKeyHSKSVSPMGQMIRM-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.15
Rot. Bonds4

About 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline

7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline (PubChem CID 168777534) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline
PubChem CID168777534
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6ccncc6c5)nc(-c5ccccc5)n4)c4ccccc34)c21
InChIInChI=1S/C44H31N3/c1-44(2)39-18-9-8-15-35(39)38-17-10-16-37(42(38)44)34-21-22-36(33-14-7-6-13-32(33)34)41-26-40(46-43(47-41)29-11-4-3-5-12-29)30-20-19-28-23-24-45-27-31(28)25-30/h3-27H,1-2H3
InChIKeyHSKSVSPMGQMIRM-UHFFFAOYSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(4-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779099
4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168778651
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168780096
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
CID 168777891
4-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778081
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-1-yl)-2-phenylpyrimidine
CID 168779125
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130465630
7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
CID 169294598
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
CID 168778841
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465640
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 168779171

Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline?
The IUPAC name of 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline (CID 168777534) is 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline?
The canonical SMILES for 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline is CC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6ccncc6c5)nc(-c5ccccc5)n4)c4ccccc34)c21.
What is the InChIKey of 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline?
The InChIKey is HSKSVSPMGQMIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-18-9-8-15-35(39)38-17-10-16-37(42(38)44)34-21-22-36(33-14-7-6-13-32(33)34)41-26-40(46-43(47-41)29-11-4-3-5-12-29)30-20-19-28-23-24-45-27-31(28)25-30/h3-27H,1-2H3.
What are the key properties of 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline?
7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 168777534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).