6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine

C53H40N2 — CID 174310216

IUPAC6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C4=CC(c5ccc6c7ccccc7c7ccccc7c6c5)NC(c5ccccc5)N4)c3)cccc21
InChIInChI=1S/C53H40N2/c1-53(2)47-25-13-24-39(51(47)46-29-34-16-6-7-17-35(34)31-48(46)53)36-18-12-19-37(28-36)49-32-50(55-52(54-49)33-14-4-3-5-15-33)38-26-27-44-42-22-9-8-20-40(42)41-21-10-11-23-43(41)45(44)30-38/h3-32,50,52,54-55H,1-2H3
InChIKeyIGOGGUJXXIBPLH-UHFFFAOYSA-N
MW704.92 g/mol
LogP13.25
Rot. Bonds4

About 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine

6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine (PubChem CID 174310216) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
PubChem CID174310216
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC Name6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C4=CC(c5ccc6c7ccccc7c7ccccc7c6c5)NC(c5ccccc5)N4)c3)cccc21
InChIInChI=1S/C53H40N2/c1-53(2)47-25-13-24-39(51(47)46-29-34-16-6-7-17-35(34)31-48(46)53)36-18-12-19-37(28-36)49-32-50(55-52(54-49)33-14-4-3-5-15-33)38-26-27-44-42-22-9-8-20-40(42)41-21-10-11-23-43(41)45(44)30-38/h3-32,50,52,54-55H,1-2H3
InChIKeyIGOGGUJXXIBPLH-UHFFFAOYSA-N
XLogP13.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724217
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
2-[3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134272072
2-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793430
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
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 130374560
4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250161
2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
CID 176794726
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659

Frequently Asked Questions

What is the IUPAC name of 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine (CID 174310216) is 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C4=CC(c5ccc6c7ccccc7c7ccccc7c6c5)NC(c5ccccc5)N4)c3)cccc21.
What is the InChIKey of 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is IGOGGUJXXIBPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)47-25-13-24-39(51(47)46-29-34-16-6-7-17-35(34)31-48(46)53)36-18-12-19-37(28-36)49-32-50(55-52(54-49)33-14-4-3-5-15-33)38-26-27-44-42-22-9-8-20-40(42)41-21-10-11-23-43(41)45(44)30-38/h3-32,50,52,54-55H,1-2H3.
What are the key properties of 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine?
6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 704.92 g/mol, XLogP of 13.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 174310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).