2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine

C49H36N2 — CID 167252228

IUPAC2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(C4=CC(c5ccccc5)NC(c5c6ccccc6cc6c5ccc5ccccc56)=N4)cc3)c21
InChIInChI=1S/C49H36N2/c1-49(2)43-22-11-10-19-39(43)41-21-12-20-38(47(41)49)32-23-25-34(26-24-32)45-30-44(33-14-4-3-5-15-33)50-48(51-45)46-37-18-9-7-16-35(37)29-42-36-17-8-6-13-31(36)27-28-40(42)46/h3-30,44H,1-2H3,(H,50,51)
InChIKeyMLNYZZQGMIFQLH-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.25
Rot. Bonds4

About 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine

2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine (PubChem CID 167252228) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine.

Molecular Properties

Compound Name2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine
PubChem CID167252228
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(C4=CC(c5ccccc5)NC(c5c6ccccc6cc6c5ccc5ccccc56)=N4)cc3)c21
InChIInChI=1S/C49H36N2/c1-49(2)43-22-11-10-19-39(43)41-21-12-20-38(47(41)49)32-23-25-34(26-24-32)45-30-44(33-14-4-3-5-15-33)50-48(51-45)46-37-18-9-7-16-35(37)29-42-36-17-8-6-13-31(36)27-28-40(42)46/h3-30,44H,1-2H3,(H,50,51)
InChIKeyMLNYZZQGMIFQLH-UHFFFAOYSA-N
XLogP12.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.25
H-Bond Donors ≤ 51
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

4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine
CID 118426887
3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
CID 123769360
7,7-dimethyl-8-[4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724149
2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167252922
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789634
25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725303
9-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-(4-naphthalen-1-ylphenyl)anthracene;9-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-10-(4-naphthalen-1-ylphenyl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene;9-(4-phenylnaphthalen-1-yl)-10-(5-phenylnaphthalen-2-yl)anthracene;9-(2-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene;9-(6-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene;9-(6-phenylnaphthalen-2-yl)-10-(2-phenylphenyl)anthracene;9-(4-phenylnaphthalen-1-yl)-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 158894018
N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine
CID 170665784
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline
CID 170215708
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine?
The IUPAC name of 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine (CID 167252228) is 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine.
What is the SMILES notation for 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine?
The canonical SMILES for 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine is CC1(C)c2ccccc2-c2cccc(-c3ccc(C4=CC(c5ccccc5)NC(c5c6ccccc6cc6c5ccc5ccccc56)=N4)cc3)c21.
What is the InChIKey of 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine?
The InChIKey is MLNYZZQGMIFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-49(2)43-22-11-10-19-39(43)41-21-12-20-38(47(41)49)32-23-25-34(26-24-32)45-30-44(33-14-4-3-5-15-33)50-48(51-45)46-37-18-9-7-16-35(37)29-42-36-17-8-6-13-31(36)27-28-40(42)46/h3-30,44H,1-2H3,(H,50,51).
What are the key properties of 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine?
2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine has a molecular weight of 652.84 g/mol, XLogP of 12.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine is sourced from PubChem (CID 167252228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).