2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane

C45H39N5 — CID 129099180

IUPAC2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane
SMILESC1=C(c2ccccc2)NC(c2ccc3ccccc3c2C2NC(c3ccccc3)NC(c3ccccc3)N2)NC1c1cccc2ccccc12
InChIInChI=1S/C45H39N5/c1-4-17-32(18-5-1)39-29-40(37-26-14-23-30-15-10-12-24-35(30)37)47-44(46-39)38-28-27-31-16-11-13-25-36(31)41(38)45-49-42(33-19-6-2-7-20-33)48-43(50-45)34-21-8-3-9-22-34/h1-29,40,42-50H
InChIKeyBNNSUIVNOOLDDA-UHFFFAOYSA-N
MW649.84 g/mol
LogP9.15
Rot. Bonds6

About 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane

2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane (PubChem CID 129099180) has the molecular formula C45H39N5 and a molecular weight of 649.84 g/mol. Its IUPAC name is 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane
PubChem CID129099180
Molecular FormulaC45H39N5
Molecular Weight649.84 g/mol
Exact Mass649.32
IUPAC Name2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane
SMILESC1=C(c2ccccc2)NC(c2ccc3ccccc3c2C2NC(c3ccccc3)NC(c3ccccc3)N2)NC1c1cccc2ccccc12
InChIInChI=1S/C45H39N5/c1-4-17-32(18-5-1)39-29-40(37-26-14-23-30-15-10-12-24-35(30)37)47-44(46-39)38-28-27-31-16-11-13-25-36(31)41(38)45-49-42(33-19-6-2-7-20-33)48-43(50-45)34-21-8-3-9-22-34/h1-29,40,42-50H
InChIKeyBNNSUIVNOOLDDA-UHFFFAOYSA-N
XLogP9.15
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane with MolForge

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Related Compounds

2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099479
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634
2-[1-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099481
2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane
CID 167252252
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
2,6-diphenyl-4-[9-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-7-yl]-1,2,3,4-tetrahydropyrimidine
CID 156553548
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-1-yl-6-phenyl-1,3,5-triazine
CID 129228006
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane?
The IUPAC name of 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane (CID 129099180) is 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane.
What is the SMILES notation for 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane?
The canonical SMILES for 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane is C1=C(c2ccccc2)NC(c2ccc3ccccc3c2C2NC(c3ccccc3)NC(c3ccccc3)N2)NC1c1cccc2ccccc12.
What is the InChIKey of 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane?
The InChIKey is BNNSUIVNOOLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N5/c1-4-17-32(18-5-1)39-29-40(37-26-14-23-30-15-10-12-24-35(30)37)47-44(46-39)38-28-27-31-16-11-13-25-36(31)41(38)45-49-42(33-19-6-2-7-20-33)48-43(50-45)34-21-8-3-9-22-34/h1-29,40,42-50H.
What are the key properties of 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane?
2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane has a molecular weight of 649.84 g/mol, XLogP of 9.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane is sourced from PubChem (CID 129099180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).