4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C62H46N2 — CID 176794266

IUPAC4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c3)cccc21
InChIInChI=1S/C62H46N2/c1-61(2)52-26-14-13-23-50(52)58-48(24-15-27-53(58)61)45-33-46(49-25-16-28-54-59(49)51-36-43-21-11-12-22-44(43)37-55(51)62(54,3)4)35-47(34-45)57-38-56(63-60(64-57)42-19-9-6-10-20-42)41-31-29-40(30-32-41)39-17-7-5-8-18-39/h5-38H,1-4H3
InChIKeyNQGIYCCXLANVQX-UHFFFAOYSA-N
MW819.06 g/mol
LogP16.24
Rot. Bonds6

About 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 176794266) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID176794266
Molecular FormulaC62H46N2
Molecular Weight819.06 g/mol
Exact Mass818.37
IUPAC Name4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c3)cccc21
InChIInChI=1S/C62H46N2/c1-61(2)52-26-14-13-23-50(52)58-48(24-15-27-53(58)61)45-33-46(49-25-16-28-54-59(49)51-36-43-21-11-12-22-44(43)37-55(51)62(54,3)4)35-47(34-45)57-38-56(63-60(64-57)42-19-9-6-10-20-42)41-31-29-40(30-32-41)39-17-7-5-8-18-39/h5-38H,1-4H3
InChIKeyNQGIYCCXLANVQX-UHFFFAOYSA-N
XLogP16.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793990
4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-2-phenylpyrimidine
CID 176793584
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272139
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
2-[3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134272072

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 176794266) is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c3)cccc21.
What is the InChIKey of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is NQGIYCCXLANVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2/c1-61(2)52-26-14-13-23-50(52)58-48(24-15-27-53(58)61)45-33-46(49-25-16-28-54-59(49)51-36-43-21-11-12-22-44(43)37-55(51)62(54,3)4)35-47(34-45)57-38-56(63-60(64-57)42-19-9-6-10-20-42)41-31-29-40(30-32-41)39-17-7-5-8-18-39/h5-38H,1-4H3.
What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 819.06 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176794266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).