4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine

C58H40N2 — CID 167250407

IUPAC4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccc5ccccc5c34)cc2)NC(c2ccccc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C58H40N2/c1-3-15-40(16-4-1)55-50-21-11-12-22-51(50)56(57-47-20-10-8-14-38(47)28-34-52(55)57)41-25-23-39(24-26-41)53-36-54(60-58(59-53)42-17-5-2-6-18-42)44-30-31-46-43(35-44)29-33-48-45-19-9-7-13-37(45)27-32-49(46)48/h1-36,54,58-60H
InChIKeyRRQUTLROXYGWNV-UHFFFAOYSA-N
MW764.97 g/mol
LogP14.91
Rot. Bonds5

About 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine

4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine (PubChem CID 167250407) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
PubChem CID167250407
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccc5ccccc5c34)cc2)NC(c2ccccc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C58H40N2/c1-3-15-40(16-4-1)55-50-21-11-12-22-51(50)56(57-47-20-10-8-14-38(47)28-34-52(55)57)41-25-23-39(24-26-41)53-36-54(60-58(59-53)42-17-5-2-6-18-42)44-30-31-46-43(35-44)29-33-48-45-19-9-7-13-37(45)27-32-49(46)48/h1-36,54,58-60H
InChIKeyRRQUTLROXYGWNV-UHFFFAOYSA-N
XLogP14.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 514.91
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-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
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-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250161
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
10-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614349
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
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-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
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

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine (CID 167250407) is 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccc5ccccc5c34)cc2)NC(c2ccccc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1.
What is the InChIKey of 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The InChIKey is RRQUTLROXYGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-3-15-40(16-4-1)55-50-21-11-12-22-51(50)56(57-47-20-10-8-14-38(47)28-34-52(55)57)41-25-23-39(24-26-41)53-36-54(60-58(59-53)42-17-5-2-6-18-42)44-30-31-46-43(35-44)29-33-48-45-19-9-7-13-37(45)27-32-49(46)48/h1-36,54,58-60H.
What are the key properties of 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine?
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine has a molecular weight of 764.97 g/mol, XLogP of 14.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167250407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).