1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole

C42H33N3O — CID 126614478

IUPAC1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
SMILESCN1c2c(ccc3ccc4cc(C5NC(c6ccccc6)=CC(c6ccc7ccccc7c6)N5)ccc4c23)OC1c1ccccc1
InChIInChI=1S/C42H33N3O/c1-45-40-38(46-42(45)30-13-6-3-7-14-30)23-21-29-17-18-32-25-34(20-22-35(32)39(29)40)41-43-36(28-11-4-2-5-12-28)26-37(44-41)33-19-16-27-10-8-9-15-31(27)24-33/h2-26,37,41-44H,1H3
InChIKeyKILPLXWHWAAYMG-UHFFFAOYSA-N
MW595.75 g/mol
LogP9.65
Rot. Bonds4

About 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole

1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole (PubChem CID 126614478) has the molecular formula C42H33N3O and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
PubChem CID126614478
Molecular FormulaC42H33N3O
Molecular Weight595.75 g/mol
Exact Mass595.26
IUPAC Name1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
SMILESCN1c2c(ccc3ccc4cc(C5NC(c6ccccc6)=CC(c6ccc7ccccc7c6)N5)ccc4c23)OC1c1ccccc1
InChIInChI=1S/C42H33N3O/c1-45-40-38(46-42(45)30-13-6-3-7-14-30)23-21-29-17-18-32-25-34(20-22-35(32)39(29)40)41-43-36(28-11-4-2-5-12-28)26-37(44-41)33-19-16-27-10-8-9-15-31(27)24-33/h2-26,37,41-44H,1H3
InChIKeyKILPLXWHWAAYMG-UHFFFAOYSA-N
XLogP9.65
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614289
1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 163717057
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
10-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614349
2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 126614462
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-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 145156400
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
2-[4-[4-[4-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 129228010
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole (CID 126614478) is 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole is CN1c2c(ccc3ccc4cc(C5NC(c6ccccc6)=CC(c6ccc7ccccc7c6)N5)ccc4c23)OC1c1ccccc1.
What is the InChIKey of 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole?
The InChIKey is KILPLXWHWAAYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O/c1-45-40-38(46-42(45)30-13-6-3-7-14-30)23-21-29-17-18-32-25-34(20-22-35(32)39(29)40)41-43-36(28-11-4-2-5-12-28)26-37(44-41)33-19-16-27-10-8-9-15-31(27)24-33/h2-26,37,41-44H,1H3.
What are the key properties of 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole?
1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole has a molecular weight of 595.75 g/mol, XLogP of 9.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 126614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).