6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine

C40H30N2 — CID 167250119

IUPAC6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C40H30N2/c1-3-12-27(13-4-1)30-18-11-19-32(24-30)37-26-38(42-40(41-37)29-15-5-2-6-16-29)39-34-21-10-8-17-31(34)25-36-33-20-9-7-14-28(33)22-23-35(36)39/h1-26,37,40-42H
InChIKeyRXWPFHKIQFSXFD-UHFFFAOYSA-N
MW538.69 g/mol
LogP9.79
Rot. Bonds4

About 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine

6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine (PubChem CID 167250119) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
PubChem CID167250119
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C40H30N2/c1-3-12-27(13-4-1)30-18-11-19-32(24-30)37-26-38(42-40(41-37)29-15-5-2-6-16-29)39-34-21-10-8-17-31(34)25-36-33-20-9-7-14-28(33)22-23-35(36)39/h1-26,37,40-42H
InChIKeyRXWPFHKIQFSXFD-UHFFFAOYSA-N
XLogP9.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250161
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
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-[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
6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
CID 174310216
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
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
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

Frequently Asked Questions

What is the IUPAC name of 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine (CID 167250119) is 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine is C1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The InChIKey is RXWPFHKIQFSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-3-12-27(13-4-1)30-18-11-19-32(24-30)37-26-38(42-40(41-37)29-15-5-2-6-16-29)39-34-21-10-8-17-31(34)25-36-33-20-9-7-14-28(33)22-23-35(36)39/h1-26,37,40-42H.
What are the key properties of 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine has a molecular weight of 538.69 g/mol, XLogP of 9.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167250119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).