2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine

C53H36N2 — CID 176794525

IUPAC2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4nc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)n4)c4ccccc34)cccc21
InChIInChI=1S/C53H36N2/c1-53(2)47-27-13-26-44(51(47)46-30-35-16-3-4-17-36(35)31-48(46)53)41-28-29-45(40-23-10-9-22-39(40)41)52-54-49(42-24-11-18-33-14-5-7-20-37(33)42)32-50(55-52)43-25-12-19-34-15-6-8-21-38(34)43/h3-32H,1-2H3
InChIKeyLQCOHVWIOBUIEW-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.06
Rot. Bonds4

About 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine

2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine (PubChem CID 176794525) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
PubChem CID176794525
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4nc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)n4)c4ccccc34)cccc21
InChIInChI=1S/C53H36N2/c1-53(2)47-27-13-26-44(51(47)46-30-35-16-3-4-17-36(35)31-48(46)53)41-28-29-45(40-23-10-9-22-39(40)41)52-54-49(42-24-11-18-33-14-5-7-20-37(33)42)32-50(55-52)43-25-12-19-34-15-6-8-21-38(34)43/h3-32H,1-2H3
InChIKeyLQCOHVWIOBUIEW-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793764
2-(11,11-dimethylbenzo[b]fluoren-4-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 176794950
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176794151
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 176793951
2-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793430
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-2-ylpyrimidine
CID 176793607
2-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(2-phenylphenyl)pyrimidine
CID 168776769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine (CID 176794525) is 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4nc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)n4)c4ccccc34)cccc21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The InChIKey is LQCOHVWIOBUIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)47-27-13-26-44(51(47)46-30-35-16-3-4-17-36(35)31-48(46)53)41-28-29-45(40-23-10-9-22-39(40)41)52-54-49(42-24-11-18-33-14-5-7-20-37(33)42)32-50(55-52)43-25-12-19-34-15-6-8-21-38(34)43/h3-32H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine?
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine is sourced from PubChem (CID 176794525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).