8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine

C53H47N — CID 156513117

IUPAC8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine
SMILESCCC1/C(c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)=N\C(c2cccc(-c3ccccc3)c2)C(C)CCC1c1ccccc1
InChIInChI=1S/C53H47N/c1-3-44-45(39-22-10-5-11-23-39)35-34-37(2)51(41-25-18-24-40(36-41)38-20-8-4-9-21-38)54-52(44)47-31-19-33-49-50(47)46-30-16-17-32-48(46)53(49,42-26-12-6-13-27-42)43-28-14-7-15-29-43/h4-33,36-37,44-45,51H,3,34-35H2,1-2H3/b54-52+
InChIKeyIEWDAIGTUQIELK-LTVAWKPISA-N
MW697.97 g/mol
LogP13.49
Rot. Bonds7

About 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine

8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine (PubChem CID 156513117) has the molecular formula C53H47N and a molecular weight of 697.97 g/mol. Its IUPAC name is 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine.

Molecular Properties

Compound Name8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine
PubChem CID156513117
Molecular FormulaC53H47N
Molecular Weight697.97 g/mol
Exact Mass697.37
IUPAC Name8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine
SMILESCCC1/C(c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)=N\C(c2cccc(-c3ccccc3)c2)C(C)CCC1c1ccccc1
InChIInChI=1S/C53H47N/c1-3-44-45(39-22-10-5-11-23-39)35-34-37(2)51(41-25-18-24-40(36-41)38-20-8-4-9-21-38)54-52(44)47-31-19-33-49-50(47)46-30-16-17-32-48(46)53(49,42-26-12-6-13-27-42)43-28-14-7-15-29-43/h4-33,36-37,44-45,51H,3,34-35H2,1-2H3/b54-52+
InChIKeyIEWDAIGTUQIELK-LTVAWKPISA-N
XLogP13.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.97
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine?
The IUPAC name of 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine (CID 156513117) is 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine.
What is the SMILES notation for 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine?
The canonical SMILES for 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine is CCC1/C(c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)=N\C(c2cccc(-c3ccccc3)c2)C(C)CCC1c1ccccc1.
What is the InChIKey of 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine?
The InChIKey is IEWDAIGTUQIELK-LTVAWKPISA-N. The full InChI is InChI=1S/C53H47N/c1-3-44-45(39-22-10-5-11-23-39)35-34-37(2)51(41-25-18-24-40(36-41)38-20-8-4-9-21-38)54-52(44)47-31-19-33-49-50(47)46-30-16-17-32-48(46)53(49,42-26-12-6-13-27-42)43-28-14-7-15-29-43/h4-33,36-37,44-45,51H,3,34-35H2,1-2H3/b54-52+.
What are the key properties of 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine?
8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine has a molecular weight of 697.97 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine is sourced from PubChem (CID 156513117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).