1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline

C47H42N2 — CID 153428819

IUPAC1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2nccc3ccccc23)cc(C2(c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C47H42N2/c1-45(2,3)34-23-25-48-43(30-34)32-15-13-16-35(26-32)47(41-20-11-9-18-39(41)40-19-10-12-21-42(40)47)37-28-33(27-36(29-37)46(4,5)6)44-38-17-8-7-14-31(38)22-24-49-44/h7-30H,1-6H3
InChIKeyZIGQAIVBMRTILZ-UHFFFAOYSA-N
MW634.87 g/mol
LogP11.92
Rot. Bonds4

About 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline

1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline (PubChem CID 153428819) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
PubChem CID153428819
Molecular FormulaC47H42N2
Molecular Weight634.87 g/mol
Exact Mass634.33
IUPAC Name1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2nccc3ccccc23)cc(C2(c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C47H42N2/c1-45(2,3)34-23-25-48-43(30-34)32-15-13-16-35(26-32)47(41-20-11-9-18-39(41)40-19-10-12-21-42(40)47)37-28-33(27-36(29-37)46(4,5)6)44-38-17-8-7-14-31(38)22-24-49-44/h7-30H,1-6H3
InChIKeyZIGQAIVBMRTILZ-UHFFFAOYSA-N
XLogP11.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline with MolForge

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Related Compounds

1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
CID 153429141
9,9-bis[3-[3-tert-butyl-5-(3-phenylphenyl)phenyl]phenyl]fluorene
CID 140873472
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
2-(4-tert-butyl-2-pyridinyl)-6-[9-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]fluoren-9-yl]pyridine
CID 162425382
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-9H-carbazole
CID 140902425
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
4-tert-butyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 159029308
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline (CID 153428819) is 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline is CC(C)(C)c1cc(-c2nccc3ccccc23)cc(C2(c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline?
The InChIKey is ZIGQAIVBMRTILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2/c1-45(2,3)34-23-25-48-43(30-34)32-15-13-16-35(26-32)47(41-20-11-9-18-39(41)40-19-10-12-21-42(40)47)37-28-33(27-36(29-37)46(4,5)6)44-38-17-8-7-14-31(38)22-24-49-44/h7-30H,1-6H3.
What are the key properties of 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline?
1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline has a molecular weight of 634.87 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline is sourced from PubChem (CID 153428819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).