4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine

C64H42N2 — CID 176793263

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)ccc5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C64H42N2/c1-63(2)56-26-14-22-51(61(56)52-35-40-17-6-7-18-41(40)36-57(52)63)60-38-59(65-62(66-60)39-15-4-3-5-16-39)46-30-29-42-33-43(27-28-44(42)34-46)45-31-32-50-49-21-10-13-25-55(49)64(58(50)37-45)53-23-11-8-19-47(53)48-20-9-12-24-54(48)64/h3-38H,1-2H3
InChIKeyCOXZETHYJIAUEO-UHFFFAOYSA-N
MW839.05 g/mol
LogP16.10
Rot. Bonds4

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine (PubChem CID 176793263) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
PubChem CID176793263
Molecular FormulaC64H42N2
Molecular Weight839.05 g/mol
Exact Mass838.33
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)ccc5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C64H42N2/c1-63(2)56-26-14-22-51(61(56)52-35-40-17-6-7-18-41(40)36-57(52)63)60-38-59(65-62(66-60)39-15-4-3-5-16-39)46-30-29-42-33-43(27-28-44(42)34-46)45-31-32-50-49-21-10-13-25-55(49)64(58(50)37-45)53-23-11-8-19-47(53)48-20-9-12-24-54(48)64/h3-38H,1-2H3
InChIKeyCOXZETHYJIAUEO-UHFFFAOYSA-N
XLogP16.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-2-phenylpyrimidine
CID 176793584
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793512
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-(9-methyl-9-phenylfluoren-3-yl)naphthalen-2-yl]-2-phenylpyrimidine
CID 176794648
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176794258
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
CID 176793365
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176795253
6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline
CID 176795212

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine (CID 176793263) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)ccc5c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine?
The InChIKey is COXZETHYJIAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-63(2)56-26-14-22-51(61(56)52-35-40-17-6-7-18-41(40)36-57(52)63)60-38-59(65-62(66-60)39-15-4-3-5-16-39)46-30-29-42-33-43(27-28-44(42)34-46)45-31-32-50-49-21-10-13-25-55(49)64(58(50)37-45)53-23-11-8-19-47(53)48-20-9-12-24-54(48)64/h3-38H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine has a molecular weight of 839.05 g/mol, XLogP of 16.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 176793263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).