4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine

C49H34N2 — CID 170411240

IUPAC4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccc4ccccc4c3)cc3ccccc3c21
InChIInChI=1S/C49H34N2/c1-49(2)43-29-39(45-30-44(50-48(51-45)33-14-4-3-5-15-33)38-23-21-32-13-7-9-17-35(32)27-38)24-25-41(43)46-42(28-36-18-10-11-19-40(36)47(46)49)37-22-20-31-12-6-8-16-34(31)26-37/h3-30H,1-2H3
InChIKeyNGOWSAQWEQHZBB-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.91
Rot. Bonds4

About 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine

4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine (PubChem CID 170411240) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
PubChem CID170411240
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccc4ccccc4c3)cc3ccccc3c21
InChIInChI=1S/C49H34N2/c1-49(2)43-29-39(45-30-44(50-48(51-45)33-14-4-3-5-15-33)38-23-21-32-13-7-9-17-35(32)27-38)24-25-41(43)46-42(28-36-18-10-11-19-40(36)47(46)49)37-22-20-31-12-6-8-16-34(31)26-37/h3-30H,1-2H3
InChIKeyNGOWSAQWEQHZBB-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

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Related Compounds

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
CID 168778841
4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168778651
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165152040
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
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-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168777122
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylbenzo[a]fluoren-9-yl]phosphane
CID 165152031
4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272149
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 159171416

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine (CID 170411240) is 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine is CC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccc4ccccc4c3)cc3ccccc3c21.
What is the InChIKey of 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The InChIKey is NGOWSAQWEQHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)43-29-39(45-30-44(50-48(51-45)33-14-4-3-5-15-33)38-23-21-32-13-7-9-17-35(32)27-38)24-25-41(43)46-42(28-36-18-10-11-19-40(36)47(46)49)37-22-20-31-12-6-8-16-34(31)26-37/h3-30H,1-2H3.
What are the key properties of 4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine?
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine 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-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 170411240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).