6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine

C44H30N2 — CID 167250161

IUPAC6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1ccc2c(c1)-c1cccc3cccc-2c13
InChIInChI=1S/C44H30N2/c1-2-11-29(12-3-1)44-45-40(31-21-22-34-35-18-8-14-28-15-9-19-36(42(28)35)39(34)25-31)26-41(46-44)43-33-17-7-5-13-30(33)24-38-32-16-6-4-10-27(32)20-23-37(38)43/h1-26,40,44-46H
InChIKeyICSQKGYWVRPADJ-UHFFFAOYSA-N
MW586.74 g/mol
LogP10.92
Rot. Bonds3

About 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine

6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 167250161) has the molecular formula C44H30N2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
PubChem CID167250161
Molecular FormulaC44H30N2
Molecular Weight586.74 g/mol
Exact Mass586.24
IUPAC Name6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1ccc2c(c1)-c1cccc3cccc-2c13
InChIInChI=1S/C44H30N2/c1-2-11-29(12-3-1)44-45-40(31-21-22-34-35-18-8-14-28-15-9-19-36(42(28)35)39(34)25-31)26-41(46-44)43-33-17-7-5-13-30(33)24-38-32-16-6-4-10-27(32)20-23-37(38)43/h1-26,40,44-46H
InChIKeyICSQKGYWVRPADJ-UHFFFAOYSA-N
XLogP10.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 510.92
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-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
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
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
1-[1-(2-phenanthren-1-ylphenyl)naphthalen-2-yl]picene
CID 166133840
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
2,6-diphenyl-4-[9-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-7-yl]-1,2,3,4-tetrahydropyrimidine
CID 156553548

Frequently Asked Questions

What is the IUPAC name of 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (CID 167250161) is 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is C1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1ccc2c(c1)-c1cccc3cccc-2c13.
What is the InChIKey of 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is ICSQKGYWVRPADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2/c1-2-11-29(12-3-1)44-45-40(31-21-22-34-35-18-8-14-28-15-9-19-36(42(28)35)39(34)25-31)26-41(46-44)43-33-17-7-5-13-30(33)24-38-32-16-6-4-10-27(32)20-23-37(38)43/h1-26,40,44-46H.
What are the key properties of 6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 586.74 g/mol, XLogP of 10.92, 3 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-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167250161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).