4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline

C46H40N4 — CID 130266306

IUPAC4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2cc(CC(C)(C)c3nc(-c4cccc5ccccc45)nc4ccccc34)cc(-c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C46H40N4/c1-45(2,3)41-37-21-11-13-24-39(37)47-43(49-41)34-27-30(26-33(28-34)31-16-7-6-8-17-31)29-46(4,5)42-38-22-12-14-25-40(38)48-44(50-42)36-23-15-19-32-18-9-10-20-35(32)36/h6-28H,29H2,1-5H3
InChIKeyFBIRJDNNORIMMN-UHFFFAOYSA-N
MW648.85 g/mol
LogP11.55
Rot. Bonds6

About 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline

4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline (PubChem CID 130266306) has the molecular formula C46H40N4 and a molecular weight of 648.85 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline
PubChem CID130266306
Molecular FormulaC46H40N4
Molecular Weight648.85 g/mol
Exact Mass648.33
IUPAC Name4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2cc(CC(C)(C)c3nc(-c4cccc5ccccc45)nc4ccccc34)cc(-c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C46H40N4/c1-45(2,3)41-37-21-11-13-24-39(37)47-43(49-41)34-27-30(26-33(28-34)31-16-7-6-8-17-31)29-46(4,5)42-38-22-12-14-25-40(38)48-44(50-42)36-23-15-19-32-18-9-10-20-35(32)36/h6-28H,29H2,1-5H3
InChIKeyFBIRJDNNORIMMN-UHFFFAOYSA-N
XLogP11.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-naphthalen-1-ylquinazoline;4-tert-butyl-2-naphthalen-2-ylquinazoline;4-tert-butyl-2-phenanthren-2-ylquinazoline;4-tert-butyl-2-phenanthren-3-ylquinazoline;4-tert-butyl-2-(3-phenylphenyl)quinazoline;4-tert-butyl-2-(4-phenylphenyl)quinazoline
CID 161364609
2-tert-butyl-4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113268
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171592176
2-tert-butyl-4-[3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 176842995
2,4-dinaphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165085308
2,4-dinaphthalen-1-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598334
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2,4-dinaphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine;2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 165099696
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine
CID 129201356
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645
2,4-dinaphthalen-2-yl-6-[3-naphthalen-1-yl-5-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 122416036
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-(3-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 146586993

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline?
The IUPAC name of 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline (CID 130266306) is 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline.
What is the SMILES notation for 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline?
The canonical SMILES for 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline is CC(C)(C)c1nc(-c2cc(CC(C)(C)c3nc(-c4cccc5ccccc45)nc4ccccc34)cc(-c3ccccc3)c2)nc2ccccc12.
What is the InChIKey of 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline?
The InChIKey is FBIRJDNNORIMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4/c1-45(2,3)41-37-21-11-13-24-39(37)47-43(49-41)34-27-30(26-33(28-34)31-16-7-6-8-17-31)29-46(4,5)42-38-22-12-14-25-40(38)48-44(50-42)36-23-15-19-32-18-9-10-20-35(32)36/h6-28H,29H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline?
4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline has a molecular weight of 648.85 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[2-methyl-2-(2-naphthalen-1-ylquinazolin-4-yl)propyl]-5-phenylphenyl]quinazoline is sourced from PubChem (CID 130266306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).