4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline

C45H31N3 — CID 137255305

IUPAC4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline
SMILESC1=C(c2cccc(-c3cccc(-c4cncc5ccccc45)c3)c2)NC(c2cccc3ccccc23)N=C1c1ccc2ccccc2c1
InChIInChI=1S/C45H31N3/c1-2-12-32-25-37(23-22-30(32)10-1)44-27-43(47-45(48-44)41-21-9-14-31-11-3-5-19-39(31)41)36-18-8-16-34(26-36)33-15-7-17-35(24-33)42-29-46-28-38-13-4-6-20-40(38)42/h1-29,45,47H
InChIKeyHWBIOCRMQQQAIS-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.01
Rot. Bonds5

About 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline

4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline (PubChem CID 137255305) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline
PubChem CID137255305
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline
SMILESC1=C(c2cccc(-c3cccc(-c4cncc5ccccc45)c3)c2)NC(c2cccc3ccccc23)N=C1c1ccc2ccccc2c1
InChIInChI=1S/C45H31N3/c1-2-12-32-25-37(23-22-30(32)10-1)44-27-43(47-45(48-44)41-21-9-14-31-11-3-5-19-39(31)41)36-18-8-16-34(26-36)33-15-7-17-35(24-33)42-29-46-28-38-13-4-6-20-40(38)42/h1-29,45,47H
InChIKeyHWBIOCRMQQQAIS-UHFFFAOYSA-N
XLogP11.01
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline with MolForge

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Related Compounds

4-(3-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)-1,2-dihydropyrimidine
CID 145302608
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 144942983
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
6-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-naphthalen-1-yl-2-phenyl-1,2-dihydropyrimidine
CID 137302868
1-(3-naphthalen-2-ylphenyl)naphthalene
CID 153293143
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 158377697
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline?
The IUPAC name of 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline (CID 137255305) is 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline is C1=C(c2cccc(-c3cccc(-c4cncc5ccccc45)c3)c2)NC(c2cccc3ccccc23)N=C1c1ccc2ccccc2c1.
What is the InChIKey of 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline?
The InChIKey is HWBIOCRMQQQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-2-12-32-25-37(23-22-30(32)10-1)44-27-43(47-45(48-44)41-21-9-14-31-11-3-5-19-39(31)41)36-18-8-16-34(26-36)33-15-7-17-35(24-33)42-29-46-28-38-13-4-6-20-40(38)42/h1-29,45,47H.
What are the key properties of 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline?
4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline has a molecular weight of 613.76 g/mol, XLogP of 11.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-naphthalen-1-yl-4-naphthalen-2-yl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 137255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).