4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine

C64H42N2 — CID 176793365

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C64H42N2/c1-63(2)57-30-16-26-50(61(57)52-35-40-19-6-7-20-41(40)37-58(52)63)60-38-59(65-62(66-60)39-17-4-3-5-18-39)49-33-32-43(44-21-8-9-22-45(44)49)42-31-34-56-51(36-42)48-25-12-15-29-55(48)64(56)53-27-13-10-23-46(53)47-24-11-14-28-54(47)64/h3-38H,1-2H3
InChIKeyUJWJKQKBVNVUME-UHFFFAOYSA-N
MW839.05 g/mol
LogP16.10
Rot. Bonds4

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine (PubChem CID 176793365) 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-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
PubChem CID176793365
Molecular FormulaC64H42N2
Molecular Weight839.05 g/mol
Exact Mass838.33
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C64H42N2/c1-63(2)57-30-16-26-50(61(57)52-35-40-19-6-7-20-41(40)37-58(52)63)60-38-59(65-62(66-60)39-17-4-3-5-18-39)49-33-32-43(44-21-8-9-22-45(44)49)42-31-34-56-51(36-42)48-25-12-15-29-55(48)64(56)53-27-13-10-23-46(53)47-24-11-14-28-54(47)64/h3-38H,1-2H3
InChIKeyUJWJKQKBVNVUME-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-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168778780
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 176793199
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779616
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777603
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
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)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176794046
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
CID 176794588
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine (CID 176793365) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine?
The InChIKey is UJWJKQKBVNVUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-63(2)57-30-16-26-50(61(57)52-35-40-19-6-7-20-41(40)37-58(52)63)60-38-59(65-62(66-60)39-17-4-3-5-18-39)49-33-32-43(44-21-8-9-22-45(44)49)42-31-34-56-51(36-42)48-25-12-15-29-55(48)64(56)53-27-13-10-23-46(53)47-24-11-14-28-54(47)64/h3-38H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-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-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 176793365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).