5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine

C38H31BrN4O — CID 66838027

IUPAC5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
SMILESCOc1ccc(N(c2cc(Br)cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccn3)c2)c2ccccn2)cc1
InChIInChI=1S/C38H31BrN4O/c1-38(2)34-11-5-4-10-32(34)33-19-16-28(25-35(33)38)43(37-13-7-9-21-41-37)30-23-26(39)22-29(24-30)42(36-12-6-8-20-40-36)27-14-17-31(44-3)18-15-27/h4-25H,1-3H3
InChIKeyLKJHIMCPMYXUPY-UHFFFAOYSA-N
MW639.60 g/mol
LogP10.49
Rot. Bonds7

About 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine

5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine (PubChem CID 66838027) has the molecular formula C38H31BrN4O and a molecular weight of 639.60 g/mol. Its IUPAC name is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
PubChem CID66838027
Molecular FormulaC38H31BrN4O
Molecular Weight639.60 g/mol
Exact Mass638.17
IUPAC Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
SMILESCOc1ccc(N(c2cc(Br)cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccn3)c2)c2ccccn2)cc1
InChIInChI=1S/C38H31BrN4O/c1-38(2)34-11-5-4-10-32(34)33-19-16-28(25-35(33)38)43(37-13-7-9-21-41-37)30-23-26(39)22-29(24-30)42(36-12-6-8-20-40-36)27-14-17-31(44-3)18-15-27/h4-25H,1-3H3
InChIKeyLKJHIMCPMYXUPY-UHFFFAOYSA-N
XLogP10.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine (CID 66838027) is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine is COc1ccc(N(c2cc(Br)cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccn3)c2)c2ccccn2)cc1.
What is the InChIKey of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The InChIKey is LKJHIMCPMYXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BrN4O/c1-38(2)34-11-5-4-10-32(34)33-19-16-28(25-35(33)38)43(37-13-7-9-21-41-37)30-23-26(39)22-29(24-30)42(36-12-6-8-20-40-36)27-14-17-31(44-3)18-15-27/h4-25H,1-3H3.
What are the key properties of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine has a molecular weight of 639.60 g/mol, XLogP of 10.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 66838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).