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

C45H32N2 — CID 168778998

IUPAC2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C45H32N2/c1-45(2)40-27-33(21-22-37(40)39-25-31-17-9-10-18-32(31)26-41(39)45)34-23-24-38(36-20-12-11-19-35(34)36)44-46-42(29-13-5-3-6-14-29)28-43(47-44)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyMHEUEJMMEVOOKQ-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.76
Rot. Bonds4

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

2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine (PubChem CID 168778998) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
PubChem CID168778998
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C45H32N2/c1-45(2)40-27-33(21-22-37(40)39-25-31-17-9-10-18-32(31)26-41(39)45)34-23-24-38(36-20-12-11-19-35(34)36)44-46-42(29-13-5-3-6-14-29)28-43(47-44)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyMHEUEJMMEVOOKQ-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 168779406
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168777428
2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168779978
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778095
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779898
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779483
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine (CID 168778998) is 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The InChIKey is MHEUEJMMEVOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)40-27-33(21-22-37(40)39-25-31-17-9-10-18-32(31)26-41(39)45)34-23-24-38(36-20-12-11-19-35(34)36)44-46-42(29-13-5-3-6-14-29)28-43(47-44)30-15-7-4-8-16-30/h3-28H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 600.77 g/mol, XLogP of 11.76, 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-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 168778998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).