4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine

C49H34N2 — CID 176794260

IUPAC4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C49H34N2/c1-49(2)41-27-15-26-39(46(41)40-28-33-20-9-10-21-34(33)29-42(40)49)45-35-22-11-13-24-37(35)47(38-25-14-12-23-36(38)45)44-30-43(31-16-5-3-6-17-31)50-48(51-44)32-18-7-4-8-19-32/h3-30H,1-2H3
InChIKeySWGOJGSAXALGQD-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.91
Rot. Bonds4

About 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine

4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine (PubChem CID 176794260) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
PubChem CID176794260
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C49H34N2/c1-49(2)41-27-15-26-39(46(41)40-28-33-20-9-10-21-34(33)29-42(40)49)45-35-22-11-13-24-37(35)47(38-25-14-12-23-36(38)45)44-30-43(31-16-5-3-6-17-31)50-48(51-44)32-18-7-4-8-19-32/h3-30H,1-2H3
InChIKeySWGOJGSAXALGQD-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905
4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795210
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176795106
2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
CID 176794726
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 176794028
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 176793951
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302

Frequently Asked Questions

What is the IUPAC name of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine (CID 176794260) is 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine?
The InChIKey is SWGOJGSAXALGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)41-27-15-26-39(46(41)40-28-33-20-9-10-21-34(33)29-42(40)49)45-35-22-11-13-24-37(35)47(38-25-14-12-23-36(38)45)44-30-43(31-16-5-3-6-17-31)50-48(51-44)32-18-7-4-8-19-32/h3-30H,1-2H3.
What are the key properties of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine?
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine has a molecular weight of 650.83 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 176794260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).