2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine

C47H34N2 — CID 170410073

IUPAC2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-29-36(26-27-39(41)44-40(32-14-6-3-7-15-32)28-37-20-12-13-21-38(37)45(44)47)31-22-24-35(25-23-31)46-48-42(33-16-8-4-9-17-33)30-43(49-46)34-18-10-5-11-19-34/h3-30H,1-2H3
InChIKeyOTZHLJDOIJBKBK-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.27
Rot. Bonds5

About 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 170410073) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID170410073
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-29-36(26-27-39(41)44-40(32-14-6-3-7-15-32)28-37-20-12-13-21-38(37)45(44)47)31-22-24-35(25-23-31)46-48-42(33-16-8-4-9-17-33)30-43(49-46)34-18-10-5-11-19-34/h3-30H,1-2H3
InChIKeyOTZHLJDOIJBKBK-UHFFFAOYSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 170411240
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165152040
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylbenzo[a]fluoren-9-yl]phosphane
CID 165152031
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
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
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
2-(11,11-dimethylbenzo[a]fluoren-6-yl)-4,6-diphenylpyrimidine
CID 165151962
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152267
4-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 167344604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine (CID 170410073) is 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21.
What is the InChIKey of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is OTZHLJDOIJBKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)41-29-36(26-27-39(41)44-40(32-14-6-3-7-15-32)28-37-20-12-13-21-38(37)45(44)47)31-22-24-35(25-23-31)46-48-42(33-16-8-4-9-17-33)30-43(49-46)34-18-10-5-11-19-34/h3-30H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 626.80 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 170410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).